[3-(dimethylsulfamoyl)phenyl]methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [3-(dimethylsulfamoyl)phenyl]methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [3-(dimethylsulfamoyl)phenyl]methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [3-(dimethylsulfamoyl)phenyl]methyl ester IUPAC Name: [3-(dimethylsulfamoyl)phenyl]methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [3-(dimethylsulfamoyl)benzyl] ester Formula: C22H27N3O6S MolecularWeight: 461.53128

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)S(=O)(=O)C1=CC=CC(=C1)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CN(C)S(=O)(=O)C1=CC=CC(=C1)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H27N3O6S/c1-23(2)32(29,30)19-9-7-8-17(14-19)16-31-22(26)18-10-11-20(21(15-18)25(27)28)24-12-5-3-4-6-13-24/h7-11,14-15H,3-6,12-13,16H2,1-2H3