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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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