4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid

Systemtic Name: 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid Openeye Name: 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-(m-tolylsulfonylamino)benzoic acid CAS Name: 4-[4-(2-cyanoethyl)-1-piperazinyl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid IUPAC Name: 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid Traditional Name: 4-[4-(2-cyanoethyl)piperazino]-3-(m-tolylsulfonylamino)benzoic acid Formula: C21H24N4O4S MolecularWeight: 428.50466

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(=O)O)N3CCN(CC3)CCC#N

Isomeric SMILES

CC1=CC(=CC=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(=O)O)N3CCN(CC3)CCC#N

InChI

InChI=1S/C21H24N4O4S/c1-16-4-2-5-18(14-16)30(28,29)23-19-15-17(21(26)27)6-7-20(19)25-12-10-24(11-13-25)9-3-8-22/h2,4-7,14-15,23H,3,9-13H2,1H3,(H,26,27)