4-(cyclobutylsulfamoyl)-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase ID: 350514
• Molecular Formular: C15H22N2O3S2
• Molecular Mass: 342.47678
• Monoisotopic Mass: 342.10718457
• SMILES: S(=O)(=O)(NC1CCC1)c1ccc(C(=O)NCCCSC)cc1
• Canonical SMILES: CSCCCNC(=O)c1ccc(cc1)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C15H22N2O3S2/c1-21-11-3-10-16-15(18)12-6-8-14(9-7-12)22(19,20)17-13-4-2-5-13/h6-9,13,17H,2-5,10-11H2,1H3,(H,16,18)
• InChIKey: LSSKORJVDOSWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclobutylsulfamoyl)-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC Traditional name: 4-(cyclobutylsulfamoyl)-N-[3-(methylsulfanyl)propyl]benzamide
• Synonyms: 4-[(cyclobutylamino)sulfonyl]-N-[3-(methylthio)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.888949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7956227
• LogD (pH = 7.4): 1.7943927
• Log P: 1.7956386
• Molar Refractivity: 90.7372 cm^3
• Polarizability: 35.522003 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.51
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 7