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

Systemtic Name: [2-[(4-methoxy-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(4-methoxy-2-nitro-anilino)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-keto-2-(4-methoxy-2-nitro-anilino)ethyl] ester Formula: C22H25N3O8S MolecularWeight: 491.5142

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)NC(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC(=C(C=C1)NC(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O8S/c1-32-17-8-11-19(20(14-17)25(28)29)23-21(26)15-33-22(27)16-6-9-18(10-7-16)34(30,31)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13,15H2,1H3,(H,23,26)