[2-[(2-chloranyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

Systemtic Name: [2-[(2-chloranyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate Openeye Name: [2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl] 1-(p-tolylsulfonyl)piperidine-4-carboxylate CAS Name: 1-(4-methylphenyl)sulfonyl-4-piperidinecarboxylic acid [2-(2-chloro-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate Traditional Name: 1-tosylisonipecotic acid [2-(2-chloro-4-nitro-anilino)-2-keto-ethyl] ester Formula: C21H22ClN3O7S MolecularWeight: 495.93328

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)OCC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)OCC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl

InChI

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