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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1S(=O)(=O)NC2=C(C=CC(=C2)C(=O)O)N3CCN(CC3)CCC#N

Isomeric SMILES

CC1=CC=CC=C1S(=O)(=O)NC2=C(C=CC(=C2)C(=O)O)N3CCN(CC3)CCC#N

InChI

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