N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 848929
• Molecular Formular: C15H15FN4O3S
• Molecular Mass: 350.3680032
• Monoisotopic Mass: 350.08488958
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3c(cn2)CCC3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C15H15FN4O3S/c16-12-5-4-10(24(17,22)23)6-11(12)15(21)19-8-14-18-7-9-2-1-3-13(9)20-14/h4-7H,1-3,8H2,(H,19,21)(H2,17,22,23)
• InChIKey: CAHVROSUMQJKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550563
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9485674
• LogD (pH = 7.4): 0.94582933
• Log P: 0.948625
• Molar Refractivity: 85.6524 cm^3
• Polarizability: 32.546486 Å^3
• Polar Surface Area: 115.04 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: 0.52
• LOG S: -2.2
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4