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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 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",
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  ],
  "altLabel": [
    {
      "@value": "4-[2-(3,4-Dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]benzenesulfonamide",
      "@language": "en",
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        ],
        "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]-",
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      }
    },
    {
      "@value": "Benzenesulfonamide, p-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolyl)ethyl]-",
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}

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