N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propane-1-sulfonamide

• ChemBase ID: 430267
• Molecular Formular: C16H17F3N2O3S
• Molecular Mass: 374.3779896
• Monoisotopic Mass: 374.09119807
• SMILES: S(=O)(=O)(NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O3S/c1-2-9-25(22,23)21-11-12-5-4-8-20-15(12)24-14-7-3-6-13(10-14)16(17,18)19/h3-8,10,21H,2,9,11H2,1H3
• InChIKey: MAJMMADXQJJKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propane-1-sulfonamide
• IUPAC Traditional name: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propane-1-sulfonamide
• Synonyms: N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.167018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1992671
• LogD (pH = 7.4): 3.1986818
• Log P: 3.19934
• Molar Refractivity: 87.3437 cm^3
• Polarizability: 33.59819 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -5.1
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4