3-[(2-fluorophenyl)formamido]-N-[2-(methylsulfamoyl)ethyl]propanamide

• ChemBase ID: 712191
• Molecular Formular: C13H18FN3O4S
• Molecular Mass: 331.3631232
• Monoisotopic Mass: 331.10020529
• SMILES: S(=O)(=O)(CCNC(=O)CCNC(=O)c1c(F)cccc1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C13H18FN3O4S/c1-15-22(20,21)9-8-16-12(18)6-7-17-13(19)10-4-2-3-5-11(10)14/h2-5,15H,6-9H2,1H3,(H,16,18)(H,17,19)
• InChIKey: VOUVFIRSWDHGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-[2-(methylsulfamoyl)ethyl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[2-(methylsulfamoyl)ethyl]propanamide
• Synonyms: 2-fluoro-N-[3-({2-[(methylamino)sulfonyl]ethyl}amino)-3-oxopropyl]benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.0089357
• Log P: -1.0089155
• Molar Refractivity: 78.8708 cm^3
• Polarizability: 30.592752 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.680784
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0089159

供应商提供(Chembridge)

• Log P: -0.01
• LOG S: -2.92
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3