[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methyl 4-methylbenzenesulfonate

Systemtic Name: [(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methyl 4-methylbenzenesulfonate Openeye Name: [(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(1R,2R)-2-[(cyanomethylamino)-oxomethyl]cyclohexyl]methyl ester IUPAC Name: [(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methyl ester Formula: C17H22N2O4S MolecularWeight: 350.43258

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCCCC2C(=O)NCC#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CCCC[C@H]2C(=O)NCC#N

InChI

InChI=1S/C17H22N2O4S/c1-13-6-8-15(9-7-13)24(21,22)23-12-14-4-2-3-5-16(14)17(20)19-11-10-18/h6-9,14,16H,2-5,11-12H2,1H3,(H,19,20)/t14-,16+/m0/s1