[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate CAS Name: 1-(2-nitrophenyl)-4-piperidinecarboxylic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate Traditional Name: 1-(2-nitrophenyl)isonipecotic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C22H22N4O5S MolecularWeight: 454.49888

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)C3=CC=CC=C3[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC1C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)C3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C22H22N4O5S/c23-11-14-32-20-8-4-1-5-17(20)24-21(27)15-31-22(28)16-9-12-25(13-10-16)18-6-2-3-7-19(18)26(29)30/h1-8,16H,9-10,12-15H2,(H,24,27)