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

Systemtic Name: [1-[(2-chloranyl-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate Openeye Name: [2-(2-chloro-5-nitro-anilino)-1-methyl-2-oxo-ethyl] 1-methylsulfonylpiperidine-4-carboxylate CAS Name: 1-methylsulfonyl-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-methylsulfonylpiperidine-4-carboxylate Traditional Name: 1-mesylisonipecotic acid [2-(2-chloro-5-nitro-anilino)-2-keto-1-methyl-ethyl] ester Formula: C16H20ClN3O7S MolecularWeight: 433.8639

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C16H20ClN3O7S/c1-10(15(21)18-14-9-12(20(23)24)3-4-13(14)17)27-16(22)11-5-7-19(8-6-11)28(2,25)26/h3-4,9-11H,5-8H2,1-2H3,(H,18,21)