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

Systemtic Name: [1-[(2-chloranyl-4-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-(2-chloro-4-nitro-anilino)-1-methyl-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-(2-chloro-4-nitro-anilino)-2-keto-1-methyl-ethyl] ester Formula: C23H26ClN3O8S MolecularWeight: 539.98584

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H26ClN3O8S/c1-15(22(28)25-19-9-8-17(27(30)31)14-18(19)24)35-23(29)16-7-10-20(34-2)21(13-16)36(32,33)26-11-5-3-4-6-12-26/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,25,28)