benzyl({[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]sulfamoyl})amine

• ChemBase ID: 674916
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: S(=O)(=O)(N[C@@H](COCc1ccccc1)CO)NCc1ccccc1
• Canonical SMILES: OC[C@@H](NS(=O)(=O)NCc1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C17H22N2O4S/c20-12-17(14-23-13-16-9-5-2-6-10-16)19-24(21,22)18-11-15-7-3-1-4-8-15/h1-10,17-20H,11-14H2/t17-/m1/s1
• InChIKey: WOOLGDWUTLARQR-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]sulfamoyl})amine
• IUPAC Traditional name: benzyl({[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]sulfamoyl})amine
• Synonyms: N-benzyl-N'-[(1R)-2-(benzyloxy)-1-(hydroxymethyl)ethyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.315236
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2276251
• LogD (pH = 7.4): 1.2230383
• Log P: 1.227684
• Molar Refractivity: 92.8662 cm^3
• Polarizability: 37.278126 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.63
• LOG S: -4.0
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8