4-[2-(3,4-dimethoxyphenyl)ethylamino]-3-nitro-5-sulfamoyl-benzoic acid

Systemtic Name: 4-[2-(3,4-dimethoxyphenyl)ethylamino]-3-nitro-5-sulfamoyl-benzoic acid Openeye Name: 4-[2-(3,4-dimethoxyphenyl)ethylamino]-3-nitro-5-sulfamoyl-benzoic acid CAS Name: 4-[2-(3,4-dimethoxyphenyl)ethylamino]-3-nitro-5-sulfamoylbenzoic acid IUPAC Name: 4-[2-(3,4-dimethoxyphenyl)ethylamino]-3-nitro-5-sulfamoylbenzoic acid Traditional Name: 4-(homoveratrylamino)-3-nitro-5-sulfamoyl-benzoic acid Formula: C17H19N3O8S MolecularWeight: 425.41306

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)[N+](=O)[O-])OC

InChI

InChI=1S/C17H19N3O8S/c1-27-13-4-3-10(7-14(13)28-2)5-6-19-16-12(20(23)24)8-11(17(21)22)9-15(16)29(18,25)26/h3-4,7-9,19H,5-6H2,1-2H3,(H,21,22)(H2,18,25,26)