[4-(azepan-1-ylcarbonyl)phenyl] 2,5-dimethylbenzenesulfonate

Systemtic Name: [4-(azepan-1-ylcarbonyl)phenyl] 2,5-dimethylbenzenesulfonate Openeye Name: [4-(azepane-1-carbonyl)phenyl] 2,5-dimethylbenzenesulfonate CAS Name: 2,5-dimethylbenzenesulfonic acid [4-[1-azepanyl(oxo)methyl]phenyl] ester IUPAC Name: [4-(azepane-1-carbonyl)phenyl] 2,5-dimethylbenzenesulfonate Traditional Name: 2,5-dimethylbenzenesulfonic acid [4-(azepane-1-carbonyl)phenyl] ester Formula: C21H25NO4S MolecularWeight: 387.4925

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)N3CCCCCC3

Isomeric SMILES

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)N3CCCCCC3

InChI

InChI=1S/C21H25NO4S/c1-16-7-8-17(2)20(15-16)27(24,25)26-19-11-9-18(10-12-19)21(23)22-13-5-3-4-6-14-22/h7-12,15H,3-6,13-14H2,1-2H3