6H-dibenzo[b,f][1,5,2]dithiaazepine 5,5,11,11-tetraoxide | 1196988-06-3

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 6H-dibenzo[b,f][1,5,2]dithiaazepine 5,5,11,11-tetraoxide
• 英文别名: 6H-benzo[c][1,5,2]benzodithiazepine 5,5,11,11-tetraoxide
• CAS: 1196988-06-3
• 化学式: C₁₂H₉NO₄S₂
• 分子量: 295.34
• InChiKey: ZNUKZYDJMXFBLF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  97.1
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-氨基苯基苯甲基硫代醚 在 吡啶 、 copper(I) oxide 、 三溴化硼 、 铜 、 间氯过氧苯甲酸 作用下， 以 乙二醇乙醚 、 二氯甲烷 为溶剂， 反应 0.33h， 生成 6H-dibenzo[b,f][1,5,2]dithiaazepine 5,5,11,11-tetraoxide
  参考文献：
  名称：

  Privileged structures: synthesis and structural investigations on tricyclic sulfonamides

  摘要：

  本文介绍了制备具有高度功能化自由磺酰胺三环结构的高效定制合成方法，这些结构在中央七元环内具有NH、O、S和SO2（Z组）。由于三环和磺酰胺基团在药物化学中的作用，也对这些分子的三维排列给予了关注。通过单晶X射线衍射和量子化学方法（HF-SCF/6-311+G(d,p)）研究了它们的分子结构和构象性质。将固态中的最低能量几何结构（I, Z = O; II, Z = NH 和 III, Z = S, SO2）与气相中的最低能量几何结构（始终为III型几何结构）进行了比较，并根据文献参考值进行了讨论。努力将固态和气相中观察到的构象差异与Z组性质相关联。

  DOI：

  10.1039/b9nj00279k

文献信息

• [EN] TRICYCLIC SULTAM SULFONAMIDES AS ANTICANCER AND NEUROPROTECTIVE AGENTS<br/>[FR] SULFONAMIDES SULTAMES TRICYCLIQUES UTILISÉS EN TANT QU'AGENTS ANTICANCÉREUX ET NEUROPROTECTEURS
  申请人：ICAHN SCHOOL MED MOUNT SINAI

  公开号：WO2017044571A1

  公开（公告）日：2017-03-16

  A genus of arylsulfonamide derivatives of heterocyclic constrained tricyclic compounds is disclosed. The compounds are of the following genus : The compounds induce FOXO1 transcription factor translocation to the nucleus by modulating PP2A and, as a consequence, exhibit anti-proliferative effects. They are useful in the treatment of a variety of disorders, including as a therapy in cancer treatment, or used in combination with other drugs to restore sensitivity to chemotherapy where resistance has developed.

  揭示了一种杂环约束三环化合物的芳基磺酰胺衍生物的属。这些化合物属于以下属：这些化合物通过调节PP2A诱导FOXO1转录因子转位到细胞核，从而表现出抗增殖效果。它们在治疗各种疾病中很有用，包括作为癌症治疗中的一种疗法，或与其他药物结合以恢复对化疗的敏感性，尤其是当产生抗药性时。
• 5,6-DIPHENYL-5,6-DIHYDRO-DIBENZ[C,E][1,2]AZAPHOSPHORIN AND 6-PHENYL-6H-DIBENZO[C,E][1,2]THIAZIN-5,5-DIOXIDE DERIVATIVES AND SIMILAR COMPOUNDS AS ORGANIC ELECTROLUMINESCENT MATERIALS FOR OLEDS
  申请人：Merck Patent GmbH

  公开号：US20220020934A1

  公开（公告）日：2022-01-20

  The present invention relates to 5,6-diphenyl-5,6-dihydrodibenz[c,e][1,2]azaphosphorin and 6-phenyl-6H-dibenzo[c,e][1,2]thiazine 5,5-dioxide derivatives and similar compounds of the formula (1) as organic electroluminescent materials for use in organic electroluminescent devices, for example in organic light-emitting diodes (OLEDs), where the symbols used are as follows: Z is the same or different at each instance and is PAr 2 or S(═O); E is the same or different at each instance and is O or S when the symbol Z to which this E binds is PAr 2 , and O when the symbol Z to which this E binds is S(═O); L is selected from the group consisting of a single bond, NAr 2 , O, S, S(═O) 2 , P(═O)Ar 2 , —X═X— and —C(═O)—NAr 2 ; the rest of the symbols are defined in the claims. The present invention discloses synthesis examples of inventive compounds, productions of OLEDs containing these example compounds, and results for these electroluminescent devices.
• Privileged structures: synthesis and structural investigations on tricyclic sulfonamides
  作者：Maria Altamura、Valentina Fedi、Danilo Giannotti、Paola Paoli、Patrizia Rossi

  DOI：10.1039/b9nj00279k

  日期：——

  Customized synthetic procedures for the obtainment of highly functionalizable free sulfonamide tricyclic structures having NH, O, S and SO2 (Z group) in the central seven-membered ring are presented. Due to the role that tricycles and the sulfonamide group play in medicinal chemistry, attention have been also paid to the 3D arrangement of these molecules. Their molecular structures and conformational properties have been studied by single-crystal X-ray diffraction and quantum chemical methods (HF-SCF/6-311+G(d,p). The minimum energy geometries in the solid state (I, Z = O; II, Z = NH and III, Z = S, SO2) have been compared with the minimum-energy geometries in the gas phase (invariably the type III geometry) and discussed with respect to the literature reference values. An effort was made to correlate the conformational differences observed in the solid-state and gas-phase with the nature of the Z grouping.

  本文介绍了制备具有高度功能化自由磺酰胺三环结构的高效定制合成方法，这些结构在中央七元环内具有NH、O、S和SO2（Z组）。由于三环和磺酰胺基团在药物化学中的作用，也对这些分子的三维排列给予了关注。通过单晶X射线衍射和量子化学方法（HF-SCF/6-311+G(d,p)）研究了它们的分子结构和构象性质。将固态中的最低能量几何结构（I, Z = O; II, Z = NH 和 III, Z = S, SO2）与气相中的最低能量几何结构（始终为III型几何结构）进行了比较，并根据文献参考值进行了讨论。努力将固态和气相中观察到的构象差异与Z组性质相关联。