[4-(azepan-1-ylcarbonyl)phenyl] 2-methyl-5-nitro-benzenesulfonate

Systemtic Name: [4-(azepan-1-ylcarbonyl)phenyl] 2-methyl-5-nitro-benzenesulfonate Openeye Name: [4-(azepane-1-carbonyl)phenyl] 2-methyl-5-nitro-benzenesulfonate CAS Name: 2-methyl-5-nitrobenzenesulfonic acid [4-[1-azepanyl(oxo)methyl]phenyl] ester IUPAC Name: [4-(azepane-1-carbonyl)phenyl] 2-methyl-5-nitrobenzenesulfonate Traditional Name: 2-methyl-5-nitro-benzenesulfonic acid [4-(azepane-1-carbonyl)phenyl] ester Formula: C20H22N2O6S MolecularWeight: 418.46348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC=C(C=C2)C(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC=C(C=C2)C(=O)N3CCCCCC3

InChI

InChI=1S/C20H22N2O6S/c1-15-6-9-17(22(24)25)14-19(15)29(26,27)28-18-10-7-16(8-11-18)20(23)21-12-4-2-3-5-13-21/h6-11,14H,2-5,12-13H2,1H3