2-Chlorobenzenesulfonamide;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium | 1279114-01-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-Chlorobenzenesulfonamide;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
• CAS: 1279114-01-0
• 化学式: C₆H₆ClNO₂S*C₁₀H₈N₂O₂
• 分子量: 379.824
• InChiKey: JKQNKYSRFQJLJO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.61
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  120
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4,4'-二吡啶-N,N'-二氧二水合物 、 邻氯苯磺酰胺 以 丙醇 为溶剂， 生成 2-Chlorobenzenesulfonamide;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
  参考文献：
  名称：

  Sulfonamide−Pyridine-N-oxide Cocrystals

  摘要：

  Hydrogen-bond motifs for the supramolecular synthesis of sulfonamide-pyridine-N-oxide complexes were derived from the analysis of cocrystal structures of aryl sulfonamides and pyridine-N-oxides. The sulfonamide NH donor persistently interacts with the N-oxide acceptor via a N-H center dot center dot center dot O hydrogen bond, though the exact geometry of the motif; such as discrete (D), infinite chain C(4), cyclic motifs R-4(2)(8) or R-2(2)(4), varies from structure to structure. Surprisingly, the two-point R-2(2)(8) cyclic motif of N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds, analogous to the heterosynthon in carboxamide-pyridine-N-oxide cocrystals, was not observed in sulfonamide N-oxide cocrystals. The utility of this model study is demonstrated by making cocrystals of Furosemide with 4,4'-bipyridine-N,N'-dioxide and isonicotinamide-N-oxide.

  DOI：

  10.1021/cg200094x