[2-[(4-chloranyl-3-nitro-phenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 1-methylsulfonylpiperidine-4-carboxylate

Systemtic Name: [2-[(4-chloranyl-3-nitro-phenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 1-methylsulfonylpiperidine-4-carboxylate Openeye Name: [2-(4-chloro-3-nitro-anilino)-2-oxo-1-phenyl-ethyl] 1-methylsulfonylpiperidine-4-carboxylate CAS Name: 1-methylsulfonyl-4-piperidinecarboxylic acid [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] ester IUPAC Name: [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate Traditional Name: 1-mesylisonipecotic acid [2-(4-chloro-3-nitro-anilino)-2-keto-1-phenyl-ethyl] ester Formula: C21H22ClN3O7S MolecularWeight: 495.93328

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCC(CC1)C(=O)OC(C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)OC(C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)Cl)[N+](=O)[O-]

InChI

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