N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}ethyl)-2,6-difluorobenzene-1-sulfonamide

• ChemBase ID: 279199
• Molecular Formular: C14H10ClF5N2O3S
• Molecular Mass: 416.750816
• Monoisotopic Mass: 416.00208197
• SMILES: S(=O)(=O)(c1c(F)cccc1F)NCCOc1ncc(C(F)(F)F)cc1Cl
• Canonical SMILES: Clc1cc(cnc1OCCNS(=O)(=O)c1c(F)cccc1F)C(F)(F)F
• InChI: InChI=1S/C14H10ClF5N2O3S/c15-9-6-8(14(18,19)20)7-21-13(9)25-5-4-22-26(23,24)12-10(16)2-1-3-11(12)17/h1-3,6-7,22H,4-5H2
• InChIKey: INIRJYPYISKMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}ethyl)-2,6-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}ethyl)-2,6-difluorobenzenesulfonamide
• Synonyms: N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}ethyl)-2,6-difluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11501694
• PubChem SID: 164335109
• PubChem CID: 30689212

CALCULATED PROPERTIES

• Acid pKa: 7.301332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.585056
• LogD (pH = 7.4): 3.296019
• Log P: 3.5910845
• Molar Refractivity: 83.0327 cm^3
• Polarizability: 31.665594 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 4.477

Product Information

• Purity: 95%