[2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 1-(phenylsulfonyl)piperidine-4-carboxylate

Systemtic Name: [2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 1-(phenylsulfonyl)piperidine-4-carboxylate Openeye Name: [2-(2-methyl-4-nitro-anilino)-2-oxo-ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate CAS Name: 1-(benzenesulfonyl)-4-piperidinecarboxylic acid [2-(2-methyl-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate Traditional Name: 1-besylisonipecotic acid [2-keto-2-(2-methyl-4-nitro-anilino)ethyl] ester Formula: C21H23N3O7S MolecularWeight: 461.48822

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H23N3O7S/c1-15-13-17(24(27)28)7-8-19(15)22-20(25)14-31-21(26)16-9-11-23(12-10-16)32(29,30)18-5-3-2-4-6-18/h2-8,13,16H,9-12,14H2,1H3,(H,22,25)