N-butyl-2-fluoro-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide

• ChemBase ID: 437182
• Molecular Formular: C17H20FN3O3S
• Molecular Mass: 365.4224032
• Monoisotopic Mass: 365.12094074
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2ccncc2)CCCC)c(cc1)F)N
• Canonical SMILES: CCCCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1ccncc1
• InChI: InChI=1S/C17H20FN3O3S/c1-2-3-10-21(12-13-6-8-20-9-7-13)17(22)15-11-14(25(19,23)24)4-5-16(15)18/h4-9,11H,2-3,10,12H2,1H3,(H2,19,23,24)
• InChIKey: CQZDITOGRDCYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-fluoro-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide
• IUPAC Traditional name: N-butyl-2-fluoro-N-(pyridin-4-ylmethyl)-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-butyl-2-fluoro-N-(pyridin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7410356
• LogD (pH = 7.4): 1.8463334
• Log P: 1.8506707
• Molar Refractivity: 93.6334 cm^3
• Polarizability: 36.064137 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -1.17
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 7