(3R,4S)-4-[(benzylsulfamoyl)(ethyl)amino]oxolan-3-ol

• ChemBase ID: 588771
• Molecular Formular: C13H20N2O4S
• Molecular Mass: 300.3739
• Monoisotopic Mass: 300.11437813
• SMILES: S(=O)(=O)(N([C@@H]1[C@@H](O)COC1)CC)NCc1ccccc1
• Canonical SMILES: CCN(S(=O)(=O)NCc1ccccc1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C13H20N2O4S/c1-2-15(12-9-19-10-13(12)16)20(17,18)14-8-11-6-4-3-5-7-11/h3-7,12-14,16H,2,8-10H2,1H3/t12-,13-/m0/s1
• InChIKey: LRAKTYSJXLAWDH-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[(benzylsulfamoyl)(ethyl)amino]oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-[(benzylsulfamoyl)(ethyl)amino]oxolan-3-ol
• Synonyms: N'-benzyl-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.588979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.028066108
• LogD (pH = 7.4): -0.02831192
• Log P: -0.028062971
• Molar Refractivity: 75.6001 cm^3
• Polarizability: 30.677872 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -2.9
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4