[3-[(3S)-3-ethyl-1-methyl-2-oxidanylidene-azepan-3-yl]phenyl] 4-cyanobenzenesulfonate

Systemtic Name: [3-[(3S)-3-ethyl-1-methyl-2-oxidanylidene-azepan-3-yl]phenyl] 4-cyanobenzenesulfonate Openeye Name: [3-[(3S)-3-ethyl-1-methyl-2-oxo-azepan-3-yl]phenyl] 4-cyanobenzenesulfonate CAS Name: 4-cyanobenzenesulfonic acid [3-[(3S)-3-ethyl-1-methyl-2-oxo-3-azepanyl]phenyl] ester IUPAC Name: [3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 4-cyanobenzenesulfonate Traditional Name: 4-cyanobenzenesulfonic acid [3-[(3S)-3-ethyl-2-keto-1-methyl-azepan-3-yl]phenyl] ester Formula: C22H24N2O4S MolecularWeight: 412.50196

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCCCN(C1=O)C)C2=CC(=CC=C2)OS(=O)(=O)C3=CC=C(C=C3)C#N

Isomeric SMILES

CC[C@]1(CCCCN(C1=O)C)C2=CC(=CC=C2)OS(=O)(=O)C3=CC=C(C=C3)C#N

InChI

InChI=1S/C22H24N2O4S/c1-3-22(13-4-5-14-24(2)21(22)25)18-7-6-8-19(15-18)28-29(26,27)20-11-9-17(16-23)10-12-20/h6-12,15H,3-5,13-14H2,1-2H3/t22-/m0/s1