N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide

• ChemBase ID: 43565
• Molecular Formular: C13H11F3N2O3S
• Molecular Mass: 332.2982496
• Monoisotopic Mass: 332.04424788
• SMILES: c1(cnc(cc1)Oc1ccc(cc1)S(=O)(=O)NC)C(F)(F)F
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O3S/c1-17-22(19,20)11-5-3-10(4-6-11)21-12-7-2-9(8-18-12)13(14,15)16/h2-8,17H,1H3
• InChIKey: KNTFERUGZAZTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonamide
• Synonyms: N-Methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonamide; N-methyl-4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenesulfonamide; N-Methyl-4-{[5-(trifluoromethyl)-2-pyridinyl]-oxy}benzenesulfonamide

Database IDs

• MDL Number: MFCD09817448
• PubChem SID: 162048328
• PubChem CID: 24213848

CALCULATED PROPERTIES

• Acid pKa: 10.310998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5578594
• LogD (pH = 7.4): 2.5574014
• Log P: 2.5578735
• Molar Refractivity: 73.4837 cm^3
• Polarizability: 28.139603 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%