[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate CAS Name: 4-(1-pyrrolidinylsulfonyl)benzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate Traditional Name: 4-pyrrolidinosulfonylbenzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C21H21N3O5S2 MolecularWeight: 459.53854

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3SCC#N

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3SCC#N

InChI

InChI=1S/C21H21N3O5S2/c22-11-14-30-19-6-2-1-5-18(19)23-20(25)15-29-21(26)16-7-9-17(10-8-16)31(27,28)24-12-3-4-13-24/h1-2,5-10H,3-4,12-15H2,(H,23,25)