2-fluoro-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-sulfamoylbenzamide

• ChemBase ID: 684316
• Molecular Formular: C15H19FN4O3S
• Molecular Mass: 354.3997632
• Monoisotopic Mass: 354.11618971
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCCc2n(ccn2)C)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)CCCc1nccn1C
• InChI: InChI=1S/C15H19FN4O3S/c1-19-9-7-18-14(19)4-3-8-20(2)15(21)12-10-11(24(17,22)23)5-6-13(12)16/h5-7,9-10H,3-4,8H2,1-2H3,(H2,17,22,23)
• InChIKey: ZXOYERLVEZWPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2851055
• LogD (pH = 7.4): 0.4072261
• Log P: 0.4484905
• Molar Refractivity: 88.5496 cm^3
• Polarizability: 33.76457 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.99
• LOG S: -2.25
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6