N-methyl-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide

• ChemBase ID: 100408
• Molecular Formular: C13H11F3N2O3S
• Molecular Mass: 332.2982496
• Monoisotopic Mass: 332.04424788
• SMILES: n1c(cccc1Oc1ccc(cc1)S(=O)(=O)NC)C(F)(F)F
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)Oc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O3S/c1-17-22(19,20)10-7-5-9(6-8-10)21-12-4-2-3-11(18-12)13(14,15)16/h2-8,17H,1H3
• InChIKey: CGNNCTDFFFBXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonamide
• Synonyms: 2-[4-(N-Methylsulphamoyl)phenoxy]-6-(trifluoromethyl)pyridine; N-Methyl-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonamide

Database IDs

• PubChem SID: 162105332
• PubChem CID: 51342068

CALCULATED PROPERTIES

• Acid pKa: 10.310686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9437177
• LogD (pH = 7.4): 2.9432514
• Log P: 2.9437237
• Molar Refractivity: 73.1117 cm^3
• Polarizability: 28.142801 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant