N-[4-(pyrimidin-5-yl)phenyl]methanesulfonamide

• ChemBase ID: 771209
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: S(=O)(=O)(Nc1ccc(c2cncnc2)cc1)C
• Canonical SMILES: CS(=O)(=O)Nc1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C11H11N3O2S/c1-17(15,16)14-11-4-2-9(3-5-11)10-6-12-8-13-7-10/h2-8,14H,1H3
• InChIKey: XYCZSOPOIJWEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(pyrimidin-5-yl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[4-(pyrimidin-5-yl)phenyl]methanesulfonamide
• Synonyms: N-(4-pyrimidin-5-ylphenyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.458973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0700319
• LogD (pH = 7.4): 0.06675679
• Log P: 0.0701
• Molar Refractivity: 64.5417 cm^3
• Polarizability: 26.627554 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.56
• LOG S: -1.49
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2