(4-{[(benzylsulfamoyl)amino]methyl}oxan-4-yl)methanol

• ChemBase ID: 570146
• Molecular Formular: C14H22N2O4S
• Molecular Mass: 314.40048
• Monoisotopic Mass: 314.13002819
• SMILES: S(=O)(=O)(NCC1(CO)CCOCC1)NCc1ccccc1
• Canonical SMILES: OCC1(CCOCC1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H22N2O4S/c17-12-14(6-8-20-9-7-14)11-16-21(18,19)15-10-13-4-2-1-3-5-13/h1-5,15-17H,6-12H2
• InChIKey: PFHIAXHOWUJZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[(benzylsulfamoyl)amino]methyl}oxan-4-yl)methanol
• IUPAC Traditional name: (4-{[(benzylsulfamoyl)amino]methyl}oxan-4-yl)methanol
• Synonyms: N-benzyl-N'-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.360922
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.30046743
• LogD (pH = 7.4): -0.30088288
• Log P: -0.30046213
• Molar Refractivity: 80.7139 cm^3
• Polarizability: 32.51107 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.25
• LOG S: -3.02
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5