[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-piperidin-1-yl-benzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C22H22N4O5S MolecularWeight: 454.49888

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3SCC#N)[N+](=O)[O-]

Isomeric SMILES

C1CCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3SCC#N)[N+](=O)[O-]

InChI

InChI=1S/C22H22N4O5S/c23-10-13-32-20-7-3-2-6-17(20)24-21(27)15-31-22(28)16-8-9-18(19(14-16)26(29)30)25-11-4-1-5-12-25/h2-3,6-9,14H,1,4-5,11-13,15H2,(H,24,27)