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

• ChemBase ID: 772286
• Molecular Formular: C15H22FN3O4S
• Molecular Mass: 359.4162832
• Monoisotopic Mass: 359.13150542
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCN2C(CO)CCCC2)c(cc1)F)N
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H22FN3O4S/c16-14-5-4-12(24(17,22)23)9-13(14)15(21)18-6-8-19-7-2-1-3-11(19)10-20/h4-5,9,11,20H,1-3,6-8,10H2,(H,18,21)(H2,17,22,23)
• InChIKey: OXOGITKYDVXTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.558995
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2299147
• LogD (pH = 7.4): -0.5046042
• Log P: -0.08443432
• Molar Refractivity: 88.531 cm^3
• Polarizability: 34.39005 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.09
• LOG S: -3.21
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6