[1-[(3-chloranyl-4-cyano-phenyl)amino]-1-oxidanylidene-propan-2-yl] 1-(phenylsulfonyl)piperidine-4-carboxylate

Systemtic Name: [1-[(3-chloranyl-4-cyano-phenyl)amino]-1-oxidanylidene-propan-2-yl] 1-(phenylsulfonyl)piperidine-4-carboxylate Openeye Name: [2-(3-chloro-4-cyano-anilino)-1-methyl-2-oxo-ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate CAS Name: 1-(benzenesulfonyl)-4-piperidinecarboxylic acid [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate Traditional Name: 1-besylisonipecotic acid [2-(3-chloro-4-cyano-anilino)-2-keto-1-methyl-ethyl] ester Formula: C22H22ClN3O5S MolecularWeight: 475.94518

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC(=C(C=C1)C#N)Cl)OC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

CC(C(=O)NC1=CC(=C(C=C1)C#N)Cl)OC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H22ClN3O5S/c1-15(21(27)25-18-8-7-17(14-24)20(23)13-18)31-22(28)16-9-11-26(12-10-16)32(29,30)19-5-3-2-4-6-19/h2-8,13,15-16H,9-12H2,1H3,(H,25,27)