[2-(3-nitrophenyl)-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-(3-nitrophenyl)-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(3-nitrophenyl)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(3-nitrophenyl)-2-oxoethyl] ester IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-keto-2-(3-nitrophenyl)ethyl] ester Formula: C21H22N2O7S MolecularWeight: 446.47358

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O7S/c24-20(17-6-5-7-18(14-17)23(26)27)15-30-21(25)16-8-10-19(11-9-16)31(28,29)22-12-3-1-2-4-13-22/h5-11,14H,1-4,12-13,15H2