methyl 3-[[3-(azepan-1-ylsulfonyl)-4-chloranyl-phenyl]carbonylamino]-4-fluoranyl-benzoate

Systemtic Name: methyl 3-[[3-(azepan-1-ylsulfonyl)-4-chloranyl-phenyl]carbonylamino]-4-fluoranyl-benzoate Openeye Name: methyl 3-[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]-4-fluoro-benzoate CAS Name: 3-[[[3-(1-azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]-4-fluorobenzoic acid methyl ester IUPAC Name: methyl 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]-4-fluorobenzoate Traditional Name: 3-[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]-4-fluoro-benzoic acid methyl ester Formula: C21H22ClFN2O5S MolecularWeight: 468.926183

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22ClFN2O5S/c1-30-21(27)15-7-9-17(23)18(12-15)24-20(26)14-6-8-16(22)19(13-14)31(28,29)25-10-4-2-3-5-11-25/h6-9,12-13H,2-5,10-11H2,1H3,(H,24,26)