[2-[(4-methyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-[(4-methyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(4-methyl-2-nitro-anilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-(4-methyl-2-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-keto-2-(4-methyl-2-nitro-anilino)ethyl] ester Formula: C22H25N3O7S MolecularWeight: 475.5148

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

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