2-fluoro-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-sulfamoylbenzamide

• ChemBase ID: 611367
• Molecular Formular: C15H17FN4O3S
• Molecular Mass: 352.3838832
• Monoisotopic Mass: 352.10053964
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNc2ncccc2C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCNc1ncccc1C
• InChI: InChI=1S/C15H17FN4O3S/c1-10-3-2-6-18-14(10)19-7-8-20-15(21)12-9-11(24(17,22)23)4-5-13(12)16/h2-6,9H,7-8H2,1H3,(H,18,19)(H,20,21)(H2,17,22,23)
• InChIKey: VTRLRVGNXWHQFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5531025
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2918819
• LogD (pH = 7.4): 0.7878263
• Log P: 0.9610004
• Molar Refractivity: 89.888 cm^3
• Polarizability: 33.505672 Å^3
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.84
• LOG S: -2.49
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 6