3-{[benzyl(methyl)sulfamoyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 855096
• Molecular Formular: C14H22N2O4S2
• Molecular Mass: 346.46548
• Monoisotopic Mass: 346.10209919
• SMILES: S(=O)(=O)(N(C1CS(=O)(=O)CC1)CC)N(Cc1ccccc1)C
• Canonical SMILES: CCN(S(=O)(=O)N(Cc1ccccc1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H22N2O4S2/c1-3-16(14-9-10-21(17,18)12-14)22(19,20)15(2)11-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3
• InChIKey: KPSHEMKQFJZFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.23523569
• LogD (pH = 7.4): -0.23523498
• Log P: -0.23523496
• Molar Refractivity: 86.3406 cm^3
• Polarizability: 35.383755 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.01
• LOG S: -3.03
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4