4-{[3-(methylsulfanyl)propyl]sulfamoyl}-N-(oxolan-3-yl)benzamide

• ChemBase ID: 778205
• Molecular Formular: C15H22N2O4S2
• Molecular Mass: 358.47618
• Monoisotopic Mass: 358.10209919
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CCOC2)cc1)NCCCSC
• Canonical SMILES: CSCCCNS(=O)(=O)c1ccc(cc1)C(=O)NC1COCC1
• InChI: InChI=1S/C15H22N2O4S2/c1-22-10-2-8-16-23(19,20)14-5-3-12(4-6-14)15(18)17-13-7-9-21-11-13/h3-6,13,16H,2,7-11H2,1H3,(H,17,18)
• InChIKey: RUOHRFCCRNEUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(methylsulfanyl)propyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• IUPAC Traditional name: 4-{[3-(methylsulfanyl)propyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• Synonyms: 4-({[3-(methylthio)propyl]amino}sulfonyl)-N-(tetrahydro-3-furanyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78671616
• LogD (pH = 7.4): 0.7855095
• Log P: 0.7867317
• Molar Refractivity: 92.5351 cm^3
• Polarizability: 36.24499 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.63
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7