[2-[(3-chloranyl-4-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate

Systemtic Name: [2-[(3-chloranyl-4-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-(3-chloro-4-fluoro-anilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-(3-chloro-4-fluoro-anilino)-2-keto-ethyl] ester Formula: C22H24ClFN2O6S MolecularWeight: 498.952163

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC(=C(C=C2)F)Cl)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC(=C(C=C2)F)Cl)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H24ClFN2O6S/c1-31-19-9-6-15(12-20(19)33(29,30)26-10-4-2-3-5-11-26)22(28)32-14-21(27)25-16-7-8-18(24)17(23)13-16/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,25,27)