[1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(methylsulfonylmethyl)benzoate

Systemtic Name: [1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(methylsulfonylmethyl)benzoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-1-methyl-2-oxo-ethyl] 3-(methylsulfonylmethyl)benzoate CAS Name: 3-(methylsulfonylmethyl)benzoic acid [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate Traditional Name: 3-(mesylmethyl)benzoic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-1-methyl-ethyl] ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(CCC#N)C1=CC=CC=C1)OC(=O)C2=CC(=CC=C2)CS(=O)(=O)C

Isomeric SMILES

CC(C(=O)N(CCC#N)C1=CC=CC=C1)OC(=O)C2=CC(=CC=C2)CS(=O)(=O)C

InChI

InChI=1S/C21H22N2O5S/c1-16(20(24)23(13-7-12-22)19-10-4-3-5-11-19)28-21(25)18-9-6-8-17(14-18)15-29(2,26)27/h3-6,8-11,14,16H,7,13,15H2,1-2H3