[1-[(4-fluoranyl-3-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [1-[(4-fluoranyl-3-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(4-fluoro-3-nitro-anilino)-1-methyl-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-(4-fluoro-3-nitro-anilino)-2-keto-1-methyl-ethyl] ester Formula: C22H24FN3O7S MolecularWeight: 493.505263

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24FN3O7S/c1-15(21(27)24-17-9-10-19(23)20(14-17)26(29)30)33-22(28)16-7-6-8-18(13-16)34(31,32)25-11-4-2-3-5-12-25/h6-10,13-15H,2-5,11-12H2,1H3,(H,24,27)