Consensus flow list

P-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1h)-isoquinolyl)ethyl]benzenesulphonamide

fo-454eb74a69ae2fe8

Identity

Type
Neutral molecule
CAS
33456-68-7
EC
251-529-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for P-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1h)-isoquinolyl)ethyl]benzenesulphonamide

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string YJHGEYXLMLMFCF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H22N2O5S/c1-20(2)17-9-6-14(27-3)12-16(17)18(23)22(19(20)24)11-10-13-4-7-15(8-5-13)28(21,25)26/h4-9,12H,10-11H2,1-3H3,(H2,21,25,26)
IUPAC name chemrof:IUPAC_name 4-[2-(3,4-Dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]benzenesulfonamide
Molecular formula chemrof:molecular_formula C20H22N2O5S
Molecular mass chemrof:molecular_mass 402.472
Monoisotopic mass chemrof:monoisotopic_mass 402.124943
SMILES string chemrof:smiles_string COc1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C(=O)C2(C)C

Known URLs

6

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=33456-68-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.046.830 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60187104 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J308.490F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/118080 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72465427 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c3df2f8c-1ba3-42a1-8e80-5945a83db2e5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7437292b-f51e-46c3-a61d-f18ebced1589 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
38c0b2ab-d33c-4b4e-8b49-9b3579078853 Environmental → Air → Indoor EF 3.1 kg 2
1a997892-dcf1-4bdb-abc5-4f4371b1ee72 Environmental → Air → Long-term EF 3.1 kg 0
fc3ac7db-3a35-4419-92ac-91ea0db664e7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
45aa04fa-010c-4908-854d-e78ebee8823f Environmental → Air → Unknown EF 3.1 kg 2
7fd47360-2801-433e-a83b-bbc0f5d50996 Environmental → Ground → Agricultural EF 3.1 kg 2
9018e2b9-e34c-438a-bec6-7510e9911fad Environmental → Ground → Non-agricultural EF 3.1 kg 2
802a431f-5047-4bb9-89d2-f52b109a34a8 Environmental → Ground → Unknown EF 3.1 kg 2
077be1ac-f3d6-4154-8291-7827cb06d745 Environmental → Water → Long-term EF 3.1 kg 0
179f14ef-dbb6-48e0-9e22-03ff28e14e36 Environmental → Water → Ocean EF 3.1 kg 2
642a250b-c39b-4e67-8a2a-cdfc5b6e5017 Environmental → Water → Surface water EF 3.1 kg 2
fbbcec23-c279-4c52-ba51-ceb170525d37 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-454eb74a69ae2fe8",
  "prefLabel": [
    {
      "@value": "P-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1h)-isoquinolyl)ethyl]benzenesulphonamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "4-[2-(3,4-Dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]benzenesulfonamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:33456-68-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=33456-68-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenesulfonamide, 4-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:33456-68-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=33456-68-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenesulfonamide, p-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolyl)ethyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:33456-68-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=33456-68-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C20H22N2O5S"
      ],
      "attested_by": {
        "C20H22N2O5S": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:118080"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C(=O)C2(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "YJHGEYXLMLMFCF-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "YJHGEYXLMLMFCF-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:118080"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C(=O)C2(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COc1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C(=O)C2(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "4-[2-(3,4-Dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]benzenesulfonamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C(=O)C2(C)C"
          ]
        }
      ],
      "attested_by": {
        "COc1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C(=O)C2(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C20H22N2O5S/c1-20(2)17-9-6-14(27-3)12-16(17)18(23)22(19(20)24)11-10-13-4-7-15(8-5-13)28(21,25)26/h4-9,12H,10-11H2,1-3H3,(H2,21,25,26)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "4-[2-(3,4-Dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]benzenesulfonamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C(=O)C2(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C20H22N2O5S/c1-20(2)17-9-6-14(27-3)12-16(17)18(23)22(19(20)24)11-10-13-4-7-15(8-5-13)28(21,25)26/h4-9,12H,10-11H2,1-3H3,(H2,21,25,26)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "4-[2-(3,4-Dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]benzenesulfonamide"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "4-[2-(3,4-Dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]benzenesulfonamide"
        ]
      },
      "attested_by": {
        "4-[2-(3,4-Dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]benzenesulfonamide": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        402.472
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)N)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C(=O)C2(C)C"
          ]
        }
      ],
      "attested_by": {
        "402.472": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        402.124943
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)N)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C(=O)C2(C)C"
          ]
        }
      ],
      "attested_by": {
        "402.124943": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J308.490F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:118080;CAS:33456-68-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[33456-68-7]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.046.830",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:118080;CAS:33456-68-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[33456-68-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=33456-68-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:118080;CAS:33456-68-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[33456-68-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID60187104",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:118080;CAS:33456-68-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[33456-68-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/118080",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:118080;CAS:33456-68-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[33456-68-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72465427",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:118080;CAS:33456-68-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[33456-68-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "077be1ac-f3d6-4154-8291-7827cb06d745",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "33456-68-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=33456-68-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=33456-68-7"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "251-529-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=251-529-0"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.