[4-[3-(2-oxidanylideneazepan-1-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

Systemtic Name: [4-[3-(2-oxidanylideneazepan-1-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate Openeye Name: [4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate CAS Name: 2,5-dimethylbenzenesulfonic acid [4-[oxo-[3-(2-oxo-1-azepanyl)propylamino]methyl]phenyl] ester IUPAC Name: [4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate Traditional Name: 2,5-dimethylbenzenesulfonic acid [4-[3-(2-ketoazepan-1-yl)propylcarbamoyl]phenyl] ester Formula: C24H30N2O5S MolecularWeight: 458.5704

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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)NCCCN3CCCCCC3=O

Isomeric SMILES

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)NCCCN3CCCCCC3=O

InChI

InChI=1S/C24H30N2O5S/c1-18-8-9-19(2)22(17-18)32(29,30)31-21-12-10-20(11-13-21)24(28)25-14-6-16-26-15-5-3-4-7-23(26)27/h8-13,17H,3-7,14-16H2,1-2H3,(H,25,28)