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

• ChemBase ID: 713587
• Molecular Formular: C13H15FN4O3S2
• Molecular Mass: 358.4116032
• Monoisotopic Mass: 358.05696058
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(sc2)N(C)C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C13H15FN4O3S2/c1-18(2)13-17-8(7-22-13)6-16-12(19)10-5-9(23(15,20)21)3-4-11(10)14/h3-5,7H,6H2,1-2H3,(H,16,19)(H2,15,20,21)
• InChIKey: FVBNHBCPSDREER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0528785
• LogD (pH = 7.4): 1.0506129
• Log P: 1.0533265
• Molar Refractivity: 85.6081 cm^3
• Polarizability: 32.361217 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.06
• LOG S: -3.07
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5