5-[[[1-(3-chloranyl-4-fluoranyl-phenyl)sulfonylpiperidin-4-yl]carbonylamino]methyl]-2-methoxy-benzoic acid

Systemtic Name: 5-[[[1-(3-chloranyl-4-fluoranyl-phenyl)sulfonylpiperidin-4-yl]carbonylamino]methyl]-2-methoxy-benzoic acid Openeye Name: 5-[[[1-(3-chloro-4-fluoro-phenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]-2-methoxy-benzoic acid CAS Name: 5-[[[[1-(3-chloro-4-fluorophenyl)sulfonyl-4-piperidinyl]-oxomethyl]amino]methyl]-2-methoxybenzoic acid IUPAC Name: 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]-2-methoxybenzoic acid Traditional Name: 5-[[[1-(3-chloro-4-fluoro-phenyl)sulfonylisonipecotoyl]amino]methyl]-2-methoxy-benzoic acid Formula: C21H22ClFN2O6S MolecularWeight: 484.925583

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)F)Cl)C(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)F)Cl)C(=O)O

InChI

InChI=1S/C21H22ClFN2O6S/c1-31-19-5-2-13(10-16(19)21(27)28)12-24-20(26)14-6-8-25(9-7-14)32(29,30)15-3-4-18(23)17(22)11-15/h2-5,10-11,14H,6-9,12H2,1H3,(H,24,26)(H,27,28)