3-{5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 314154
• Molecular Formular: C13H13FN6O4S
• Molecular Mass: 368.3435232
• Monoisotopic Mass: 368.07030215
• SMILES: n1(c(nc(n1)C)CN1C(=O)NC(=O)C1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: O=C1NC(=O)N(C1)Cc1nc(nn1c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C13H13FN6O4S/c1-7-16-11(5-19-6-12(21)17-13(19)22)20(18-7)10-4-8(25(15,23)24)2-3-9(10)14/h2-4H,5-6H2,1H3,(H2,15,23,24)(H,17,21,22)
• InChIKey: LZENXGBUVOOGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-{5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methyl-1,2,4-triazol-1-yl}-4-fluorobenzenesulfonamide
• Synonyms: 3-{5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.218394
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.48000568
• LogD (pH = 7.4): -0.48627138
• Log P: -0.47991025
• Molar Refractivity: 84.4169 cm^3
• Polarizability: 32.57621 Å^3
• Polar Surface Area: 140.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.98
• LOG S: -2.36
• Polar Surface Area: 140.28 Å^2
• Rotatable Bonds: 4