4-[[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]methyl]benzoic acid

Systemtic Name: 4-[[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]methyl]benzoic acid Openeye Name: 4-[[[4-(o-tolylsulfamoyl)phenyl]carbamothioylamino]methyl]benzoic acid CAS Name: 4-[[[[4-[(2-methylphenyl)sulfamoyl]anilino]-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]methyl]benzoic acid Traditional Name: 4-[[[4-(o-tolylsulfamoyl)phenyl]thiocarbamoylamino]methyl]benzoic acid Formula: C22H21N3O4S2 MolecularWeight: 455.54984

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C22H21N3O4S2/c1-15-4-2-3-5-20(15)25-31(28,29)19-12-10-18(11-13-19)24-22(30)23-14-16-6-8-17(9-7-16)21(26)27/h2-13,25H,14H2,1H3,(H,26,27)(H2,23,24,30)