2-fluoro-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-5-sulfamoylbenzamide

• ChemBase ID: 437892
• Molecular Formular: C16H18FN5O3S
• Molecular Mass: 379.4092232
• Monoisotopic Mass: 379.11143868
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CN(c3ncccn3)CCC2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H18FN5O3S/c17-14-5-4-12(26(18,24)25)9-13(14)15(23)21-11-3-1-8-22(10-11)16-19-6-2-7-20-16/h2,4-7,9,11H,1,3,8,10H2,(H,21,23)(H2,18,24,25)
• InChIKey: JRYVJYQYVRFNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[1-(2-pyrimidinyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551409
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9246944
• LogD (pH = 7.4): 0.9241679
• Log P: 0.9268998
• Molar Refractivity: 94.7465 cm^3
• Polarizability: 35.681812 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -2.75
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 4