aniline; 3-[(phenylmethyl)amino]-5-sulfamoyl-4-sulfanyl-benzoic acid

Systemtic Name: aniline; 3-[(phenylmethyl)amino]-5-sulfamoyl-4-sulfanyl-benzoic acid Openeye Name: aniline; 3-(benzylamino)-5-sulfamoyl-4-sulfanyl-benzoic acid CAS Name: aniline; 4-mercapto-3-[(phenylmethyl)amino]-5-sulfamoylbenzoic acid IUPAC Name: aniline; 3-(benzylamino)-5-sulfamoyl-4-sulfanylbenzoic acid Traditional Name: 3-(benzylamino)-4-mercapto-5-sulfamoyl-benzoic acid; phenylamine Formula: C20H21N3O4S2 MolecularWeight: 431.52844

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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)S.C1=CC=C(C=C1)N

Isomeric SMILES

C1=CC=C(C=C1)CNC2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)S.C1=CC=C(C=C1)N

InChI

InChI=1S/C14H14N2O4S2.C6H7N/c15-22(19,20)12-7-10(14(17)18)6-11(13(12)21)16-8-9-4-2-1-3-5-9;7-6-4-2-1-3-5-6/h1-7,16,21H,8H2,(H,17,18)(H2,15,19,20);1-5H,7H2