3-{[3-(methylsulfanyl)propyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 706465
• Molecular Formular: C13H17F3N2O3S2
• Molecular Mass: 370.4108896
• Monoisotopic Mass: 370.06326907
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(F)(F)F)ccc1)NCCCSC
• Canonical SMILES: CSCCCNS(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C13H17F3N2O3S2/c1-22-7-3-6-18-23(20,21)11-5-2-4-10(8-11)12(19)17-9-13(14,15)16/h2,4-5,8,18H,3,6-7,9H2,1H3,(H,17,19)
• InChIKey: WKILJHAFHKCWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(methylsulfanyl)propyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-{[3-(methylsulfanyl)propyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-({[3-(methylthio)propyl]amino}sulfonyl)-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.883599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8405856
• LogD (pH = 7.4): 1.8393403
• Log P: 1.8406016
• Molar Refractivity: 84.3751 cm^3
• Polarizability: 32.00622 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.44
• LOG S: -3.98
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 8