3-{[(benzylsulfamoyl)amino]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 846256
• Molecular Formular: C12H18N2O4S2
• Molecular Mass: 318.41232
• Monoisotopic Mass: 318.07079907
• SMILES: S1(=O)(=O)CC(CNS(=O)(=O)NCc2ccccc2)CC1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H18N2O4S2/c15-19(16)7-6-12(10-19)9-14-20(17,18)13-8-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2
• InChIKey: AGXLNOXLFKJGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(benzylsulfamoyl)amino]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(benzylsulfamoyl)amino]methyl}-1λ^6-thiolane-1,1-dione
• Synonyms: N-benzyl-N'-[(1,1-dioxidotetrahydro-3-thienyl)methyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.630764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92184937
• LogD (pH = 7.4): -0.9220726
• Log P: -0.9218465
• Molar Refractivity: 77.1958 cm^3
• Polarizability: 31.720585 Å^3
• Polar Surface Area: 92.34 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: -0.32
• LOG S: -2.56
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4