[(1S)-2-(azepan-1-yl)-2-oxidanylidene-1-phenyl-ethyl] 4-methylbenzenesulfonate

Systemtic Name: [(1S)-2-(azepan-1-yl)-2-oxidanylidene-1-phenyl-ethyl] 4-methylbenzenesulfonate Openeye Name: [(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(1S)-2-(1-azepanyl)-2-oxo-1-phenylethyl] ester IUPAC Name: [(1S)-2-(azepan-1-yl)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S)-2-(azepan-1-yl)-2-keto-1-phenyl-ethyl] ester Formula: C21H25NO4S MolecularWeight: 387.4925

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(C2=CC=CC=C2)C(=O)N3CCCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@@H](C2=CC=CC=C2)C(=O)N3CCCCCC3

InChI

InChI=1S/C21H25NO4S/c1-17-11-13-19(14-12-17)27(24,25)26-20(18-9-5-4-6-10-18)21(23)22-15-7-2-3-8-16-22/h4-6,9-14,20H,2-3,7-8,15-16H2,1H3/t20-/m0/s1