1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-(2-methanesulfonamidoethyl)urea

• ChemBase ID: 789872
• Molecular Formular: C11H13F2N3O5S
• Molecular Mass: 337.2998264
• Monoisotopic Mass: 337.05439797
• SMILES: S(=O)(=O)(NCCNC(=O)Nc1cc2OC(Oc2cc1)(F)F)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OC(O2)(F)F)NCCNS(=O)(=O)C
• InChI: InChI=1S/C11H13F2N3O5S/c1-22(18,19)15-5-4-14-10(17)16-7-2-3-8-9(6-7)21-11(12,13)20-8/h2-3,6,15H,4-5H2,1H3,(H2,14,16,17)
• InChIKey: HNZFCPRYWPHFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-(2-methanesulfonamidoethyl)urea
• IUPAC Traditional name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methanesulfonamidoethyl)urea
• Synonyms: N-[2-({[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]carbonyl}amino)ethyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.512086
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.63396585
• LogD (pH = 7.4): 0.63393646
• Log P: 0.6339662
• Molar Refractivity: 69.3258 cm^3
• Polarizability: 27.703106 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.38
• LOG S: -2.84
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 4