4-[(4-methylphenyl)amino]-3-[(phenylmethyl)amino]-5-sulfamoyl-benzoic acid

Systemtic Name: 4-[(4-methylphenyl)amino]-3-[(phenylmethyl)amino]-5-sulfamoyl-benzoic acid Openeye Name: 3-(benzylamino)-4-(4-methylanilino)-5-sulfamoyl-benzoic acid CAS Name: 4-(4-methylanilino)-3-[(phenylmethyl)amino]-5-sulfamoylbenzoic acid IUPAC Name: 3-(benzylamino)-4-(4-methylanilino)-5-sulfamoylbenzoic acid Traditional Name: 3-(benzylamino)-4-(p-toluidino)-5-sulfamoyl-benzoic acid Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)NCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)NC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)NCC3=CC=CC=C3

InChI

InChI=1S/C21H21N3O4S/c1-14-7-9-17(10-8-14)24-20-18(23-13-15-5-3-2-4-6-15)11-16(21(25)26)12-19(20)29(22,27)28/h2-12,23-24H,13H2,1H3,(H,25,26)(H2,22,27,28)