2-fluoro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-5-sulfamoylbenzamide

• ChemBase ID: 328360
• Molecular Formular: C15H22FN3O3S2
• Molecular Mass: 375.4818832
• Monoisotopic Mass: 375.1086618
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCN(CC2)CCSC)c(cc1)F)N
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H22FN3O3S2/c1-23-9-8-19-6-4-11(5-7-19)18-15(20)13-10-12(24(17,21)22)2-3-14(13)16/h2-3,10-11H,4-9H2,1H3,(H,18,20)(H2,17,21,22)
• InChIKey: GJNOZRHFRGHIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.600058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3556395
• LogD (pH = 7.4): -0.63246906
• Log P: 0.37123322
• Molar Refractivity: 94.9844 cm^3
• Polarizability: 36.780067 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -2.37
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6