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

Systemtic Name: 4-[(4-carboxyphenyl)amino]-3-[(phenylmethyl)amino]-5-sulfamoyl-benzoic acid Openeye Name: 3-(benzylamino)-4-(4-carboxyanilino)-5-sulfamoyl-benzoic acid CAS Name: 4-(4-carboxyanilino)-3-[(phenylmethyl)amino]-5-sulfamoylbenzoic acid IUPAC Name: 3-(benzylamino)-4-(4-carboxyanilino)-5-sulfamoylbenzoic acid Traditional Name: 3-(benzylamino)-4-(4-carboxyanilino)-5-sulfamoyl-benzoic acid Formula: C21H19N3O6S MolecularWeight: 441.45706

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CNC2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C21H19N3O6S/c22-31(29,30)18-11-15(21(27)28)10-17(23-12-13-4-2-1-3-5-13)19(18)24-16-8-6-14(7-9-16)20(25)26/h1-11,23-24H,12H2,(H,25,26)(H,27,28)(H2,22,29,30)