[1-[(3-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [1-[(3-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [1-methyl-2-(3-nitroanilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [1-(3-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-keto-1-methyl-2-(3-nitroanilino)ethyl] ester Formula: C22H25N3O7S MolecularWeight: 475.5148

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC(=CC=C1)[N+](=O)[O-])OC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC(C(=O)NC1=CC(=CC=C1)[N+](=O)[O-])OC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H25N3O7S/c1-16(21(26)23-18-9-7-10-19(15-18)25(28)29)32-22(27)17-8-6-11-20(14-17)33(30,31)24-12-4-2-3-5-13-24/h6-11,14-16H,2-5,12-13H2,1H3,(H,23,26)