N-methyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide

• ChemBase ID: 100406
• Molecular Formular: C13H11F3N2O3S
• Molecular Mass: 332.2982496
• Monoisotopic Mass: 332.04424788
• SMILES: n1cccc(c1Oc1ccc(cc1)S(=O)(=O)NC)C(F)(F)F
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)Oc1ncccc1C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O3S/c1-17-22(19,20)10-6-4-9(5-7-10)21-12-11(13(14,15)16)3-2-8-18-12/h2-8,17H,1H3
• InChIKey: CTYYQRJDFJVQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonamide
• Synonyms: 2-[4-(N-Methylsulphamoyl)phenoxy]-3-(trifluoromethyl)pyridine; N-Methyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonamide

Database IDs

• PubChem SID: 162105330
• PubChem CID: 51342066

CALCULATED PROPERTIES

• Acid pKa: 10.30588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5578527
• LogD (pH = 7.4): 2.5573957
• Log P: 2.5578735
• Molar Refractivity: 73.4837 cm^3
• Polarizability: 28.140041 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