3-[2-(2-methylpropanesulfonyl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea

• ChemBase ID: 480988
• Molecular Formular: C14H19F3N2O4S
• Molecular Mass: 368.3718696
• Monoisotopic Mass: 368.10176276
• SMILES: S(=O)(=O)(CCNC(=O)Nc1c(OC(F)(F)F)cccc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1ccccc1OC(F)(F)F)C
• InChI: InChI=1S/C14H19F3N2O4S/c1-10(2)9-24(21,22)8-7-18-13(20)19-11-5-3-4-6-12(11)23-14(15,16)17/h3-6,10H,7-9H2,1-2H3,(H2,18,19,20)
• InChIKey: IHFHJLBAAUVTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methylpropanesulfonyl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea
• IUPAC Traditional name: 3-[2-(2-methylpropanesulfonyl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-N'-[2-(trifluoromethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.812161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.608383
• LogD (pH = 7.4): 2.6083672
• Log P: 2.6083832
• Molar Refractivity: 79.2933 cm^3
• Polarizability: 31.743206 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -4.09
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8