2-fluoro-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase ID: 738132
• Molecular Formular: C14H16FN3O3S2
• Molecular Mass: 357.4235432
• Monoisotopic Mass: 357.06171161
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2nc(cs2)C)C)C)c(cc1)F)N
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1cc(ccc1F)S(=O)(=O)N)C)C
• InChI: InChI=1S/C14H16FN3O3S2/c1-8-7-22-13(17-8)9(2)18(3)14(19)11-6-10(23(16,20)21)4-5-12(11)15/h4-7,9H,1-3H3,(H2,16,20,21)
• InChIKey: XAYXPDBUQAMPPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.67
• LOG S: -2.38
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 85.5375 cm^3
• Polarizability: 32.939808 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.549153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1763769
• LogD (pH = 7.4): 1.1738176
• Log P: 1.1765378