[2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 2-methyl-5-methylsulfonyl-benzoate

Systemtic Name: [2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 2-methyl-5-methylsulfonyl-benzoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-2-oxo-ethyl] 2-methyl-5-methylsulfonyl-benzoate CAS Name: 2-methyl-5-methylsulfonylbenzoic acid [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate Traditional Name: 5-mesyl-2-methyl-benzoic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C20H20N2O5S MolecularWeight: 400.4482

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2

InChI

InChI=1S/C20H20N2O5S/c1-15-9-10-17(28(2,25)26)13-18(15)20(24)27-14-19(23)22(12-6-11-21)16-7-4-3-5-8-16/h3-5,7-10,13H,6,12,14H2,1-2H3