[2-[[4-(cyanomethyl)phenyl]amino]-2-oxidanylidene-ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

Systemtic Name: [2-[[4-(cyanomethyl)phenyl]amino]-2-oxidanylidene-ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate Openeye Name: [2-[4-(cyanomethyl)anilino]-2-oxo-ethyl] 1-(3-pyridylsulfonyl)piperidine-4-carboxylate CAS Name: 1-(3-pyridinylsulfonyl)-4-piperidinecarboxylic acid [2-[4-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate Traditional Name: 1-(3-pyridylsulfonyl)isonipecotic acid [2-[4-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C21H22N4O5S MolecularWeight: 442.48818

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)OCC(=O)NC2=CC=C(C=C2)CC#N)S(=O)(=O)C3=CN=CC=C3

Isomeric SMILES

C1CN(CCC1C(=O)OCC(=O)NC2=CC=C(C=C2)CC#N)S(=O)(=O)C3=CN=CC=C3

InChI

InChI=1S/C21H22N4O5S/c22-10-7-16-3-5-18(6-4-16)24-20(26)15-30-21(27)17-8-12-25(13-9-17)31(28,29)19-2-1-11-23-14-19/h1-6,11,14,17H,7-9,12-13,15H2,(H,24,26)