4,4-difluoro-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 458207
• Molecular Formular: C13H17F2N3O3S
• Molecular Mass: 333.3541864
• Monoisotopic Mass: 333.09586886
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCC(CC2)(F)F)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C13H17F2N3O3S/c1-16-22(20,21)11-4-2-3-10(9-11)17-12(19)18-7-5-13(14,15)6-8-18/h2-4,9,16H,5-8H2,1H3,(H,17,19)
• InChIKey: LZVHWCOKCZKCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4,4-difluoro-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide
• Synonyms: 4,4-difluoro-N-{3-[(methylamino)sulfonyl]phenyl}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.03239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2241824
• LogD (pH = 7.4): 1.2232976
• Log P: 1.2241936
• Molar Refractivity: 78.0483 cm^3
• Polarizability: 29.748543 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.14
• LOG S: -2.82
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2