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

Systemtic Name: [3-(3-ethyl-1-methyl-2-oxidanylidene-azepan-3-yl)phenyl] 4-acetamidobenzenesulfonate Openeye Name: [3-(3-ethyl-1-methyl-2-oxo-azepan-3-yl)phenyl] 4-acetamidobenzenesulfonate CAS Name: 4-acetamidobenzenesulfonic acid [3-(3-ethyl-1-methyl-2-oxo-3-azepanyl)phenyl] ester IUPAC Name: [3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenyl] 4-acetamidobenzenesulfonate Traditional Name: 4-acetamidobenzenesulfonic acid [3-(3-ethyl-2-keto-1-methyl-azepan-3-yl)phenyl] ester Formula: C23H28N2O5S MolecularWeight: 444.54382

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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)NC(=O)C

Isomeric SMILES

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

InChI

InChI=1S/C23H28N2O5S/c1-4-23(14-5-6-15-25(3)22(23)27)18-8-7-9-20(16-18)30-31(28,29)21-12-10-19(11-13-21)24-17(2)26/h7-13,16H,4-6,14-15H2,1-3H3,(H,24,26)