N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 518143
• Molecular Formular: C17H17FN4O3S
• Molecular Mass: 376.4052832
• Monoisotopic Mass: 376.10053964
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc3nc(n(c3cc2)C)C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C17H17FN4O3S/c1-10-21-15-7-11(3-6-16(15)22(10)2)9-20-17(23)13-8-12(26(19,24)25)4-5-14(13)18/h3-8H,9H2,1-2H3,(H,20,23)(H2,19,24,25)
• InChIKey: SWCSILRMFVFLFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.55133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4947197
• LogD (pH = 7.4): 1.1291082
• Log P: 1.153767
• Molar Refractivity: 95.2679 cm^3
• Polarizability: 37.40913 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -3.13
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 4