[1-[(2-chloranyl-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 1-(phenylsulfonyl)piperidine-4-carboxylate

Systemtic Name: [1-[(2-chloranyl-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 1-(phenylsulfonyl)piperidine-4-carboxylate Openeye Name: [2-(2-chloro-5-nitro-anilino)-1-methyl-2-oxo-ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate CAS Name: 1-(benzenesulfonyl)-4-piperidinecarboxylic acid [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate Traditional Name: 1-besylisonipecotic acid [2-(2-chloro-5-nitro-anilino)-2-keto-1-methyl-ethyl] ester Formula: C21H22ClN3O7S MolecularWeight: 495.93328

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl)OC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

CC(C(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl)OC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H22ClN3O7S/c1-14(20(26)23-19-13-16(25(28)29)7-8-18(19)22)32-21(27)15-9-11-24(12-10-15)33(30,31)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,23,26)