2-fluoro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-sulfamoylbenzamide

• ChemBase ID: 372752
• Molecular Formular: C16H21FN4O3S
• Molecular Mass: 368.4263432
• Monoisotopic Mass: 368.13183977
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(Cn2cncc2)C(C)(C)C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H21FN4O3S/c1-16(2,3)14(9-21-7-6-19-10-21)20-15(22)12-8-11(25(18,23)24)4-5-13(12)17/h4-8,10,14H,9H2,1-3H3,(H,20,22)(H2,18,23,24)
• InChIKey: VWZVZRZKEBWVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.552073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8538118
• LogD (pH = 7.4): 1.3155121
• Log P: 1.3852929
• Molar Refractivity: 92.1604 cm^3
• Polarizability: 35.665455 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.73
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6