[2-[(2-chloranyl-5-methylsulfonyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-[(2-chloranyl-5-methylsulfonyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(2-chloro-5-methylsulfonyl-anilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-(2-chloro-5-mesyl-anilino)-2-keto-ethyl] ester Formula: C22H25ClN2O7S2 MolecularWeight: 529.0261

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC(=C(C=C1)Cl)NC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CS(=O)(=O)C1=CC(=C(C=C1)Cl)NC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H25ClN2O7S2/c1-33(28,29)17-9-10-19(23)20(14-17)24-21(26)15-32-22(27)16-7-6-8-18(13-16)34(30,31)25-11-4-2-3-5-12-25/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,24,26)