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

Systemtic Name: [2-[(3-chloranyl-4-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(3-chloro-4-fluoro-anilino)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-(3-chloro-4-fluoro-anilino)-2-keto-ethyl] ester Formula: C21H22ClFN2O5S MolecularWeight: 468.926183

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NC3=CC(=C(C=C3)F)Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NC3=CC(=C(C=C3)F)Cl

InChI

InChI=1S/C21H22ClFN2O5S/c22-18-13-16(7-10-19(18)23)24-20(26)14-30-21(27)15-5-8-17(9-6-15)31(28,29)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,14H2,(H,24,26)