4-乙基磺酰基苯甲醛 | 50899-03-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-乙基磺酰基苯甲醛
• 英文名称: 4-(ethanesulfonyl)benzaldehyde
• 英文别名: 4-(ethylsulfonyl)benzaldehyde；4-Ethylsulfonylbenzaldehyde
• CAS: 50899-03-1
• 化学式: C₉H₁₀O₃S
• mdl: MFCD09264545
• 分子量: 198.243
• InChiKey: ZAYJHTQPWWNPHO-UHFFFAOYSA-N

物化性质

• 熔点：
  108～110℃

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  59.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2913000090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  储存温度为2-8°C，并需保存在惰性气体中。

反应信息

• 作为反应物：
  描述：

  4-乙基磺酰基苯甲醛 在 sodium tetrahydroborate 、 三溴化磷 作用下， 以 乙醚 、 乙醇 为溶剂， 反应 32.0h， 生成 1-(溴甲基)-4-(乙基磺酰基)苯
  参考文献：
  名称：

  Discovery of Fevipiprant (NVP-QAW039), a Potent and Selective DP₂ Receptor Antagonist for Treatment of Asthma

  摘要：

  Further optimization of an initial DP2 receptor antagonist clinical candidate NVP-QAV680 led to the discovery of a follow-up molecule 2-(2-methyl-1-(4-(methylsulfonyl)-2-(trifluoromethyl)benzyl)-1H-pyrrolo[2,3-b]pyridin-3-ypacetic acid (compound 11, NVP-QAW039, fevipiprant), which exhibits improved potency on human eosinophils and Th2 cells, together with a longer receptor residence time, and is currently in clinical trials for severe asthma.

  DOI：

  10.1021/acsmedchemlett.7b00157
• 作为产物：
  描述：

  1-乙基磺酰基-4-甲基-苯 在 chromium(VI) oxide 、 硫酸 、 溶剂黄146 作用下， 生成 4-乙基磺酰基苯甲醛
  参考文献：
  名称：

  The Chemotherapy of Experimental Tuberculosis. III. The Synthesis of Thiosemicarbazones and Related Compounds^1,2

  摘要：

  DOI：

  10.1021/ja01147a007

文献信息

• Sulfonylation of Aryl Halides by Visible Light/Copper Catalysis
  作者：Qiuli Yan、Wenwen Cui、Xiuyan Song、Guiyun Xu、Min Jiang、Kai Sun、Jian Lv、Daoshan Yang

  DOI：10.1021/acs.orglett.1c01050

  日期：2021.5.7

  An efficient visible-light-assisted, copper-catalyzed sulfonylation of aryl halides with sulfinates is reported. In our protocol, a single ligand CuI photocatalyst formed in situ was used in the photocatalytic transformation. Diverse organosulfones were obtained in moderate to good yields. This strategy demonstrates a promising approach toward the synthesis of diverse and useful organosulfones.

  报道了一种有效的可见光辅助，铜催化的芳基卤化物与亚磺酸盐的磺酰化反应。在我们的协议中，原位形成的单一配体Cu I光催化剂用于光催化转化。以中等至良好的产率获得了多种有机砜。该策略证明了合成各种有用的有机砜的有前途的方法。
• Synthesis and Structure−Activity Relationship of a New Series of COX-2 Selective Inhibitors:  1,5-Diarylimidazoles
  作者：Carmen Almansa、José Alfón、Alberto F. de Arriba、Fernando L. Cavalcanti、Ignasi Escamilla、Luis A. Gómez、Agustí Miralles、Robert Soliva、Javier Bartrolí、Elena Carceller、Manuel Merlos、Julián García-Rafanell

  DOI：10.1021/jm030765s

  日期：2003.7.1

  The synthesis and the pharmacological activity of a series of 1,5-diarylimidazoles developed as potent and selective cyclooxygenase-2 (COX-2) inhibitors are described. The new compounds were evaluated both in vitro (COX-1 and COX-2 inhibition in human whole blood) and in vivo (carrageenan-induced paw edema, air-pouch, and hyperalgesia tests). Modification of all the positions of two regioisomeric imidazole

  描述了开发为有效和选择性环氧合酶2（COX-2）抑制剂的一系列1,5-二芳基咪唑的合成和药理活性。在体外（在人全血中对COX-1和COX-2的抑制）和在体内（对角叉菜胶引起的爪水肿，气袋和痛觉过敏测试）均对新化合物进行了评估。修饰两个区域异构咪唑核的所有位置导致鉴定出最佳的4- [4-氯-5-（3-氟-4-甲氧基苯基）咪唑-1-基]苯磺酰胺（UR-8880，51f）候选者，目前正在进行I期临床试验。
• [EN] 1,2,3-BENZOTRIAZOLE DERIVATIVES AS ROR GAMMA T MODULATORS<br/>[FR] DÉRIVÉS DE 1,2,3-BENZOTRIAZOLE EN TANT QUE MODULATEURS DE ROR GAMMA T
  申请人：GLENMARK PHARMACEUTICALS SA

  公开号：WO2018042342A1

  公开（公告）日：2018-03-08

  The present disclosure is directed to compounds of formula (I) and pharmaceutically acceptable salts thereof, wherein ring A, G, L, R1, Rx, Ry, X1, X2, X3, X4, n, p, q and t are as defined herein, which are active as modulators of retinoid-related orphan receptor gamma t (RORyt). These compounds prevent, inhibit, or suppress the action of RORyt and are therefore useful in the treatment of RORyt mediated diseases, disorders, syndromes or conditions such as, e.g., pain, inflammation, COPD, asthma, rheumatoid arthritis, colitis, multiple sclerosis, psoriasis, neurodegenerative diseases and cancer (I).

  本公开涉及式(I)的化合物及其药用可接受的盐，其中环A、G、L、R1、Rx、Ry、X1、X2、X3、X4、n、p、q和t如本文所定义，这些化合物作为视黄醇相关孤儿受体γt（RORγt）的调节剂具有活性。这些化合物可以预防、抑制或抑制RORγt的作用，因此在治疗RORγt介导的疾病、紊乱、综合症或症状方面具有用处，例如疼痛、炎症、慢性阻塞性肺病（COPD）、哮喘、类风湿性关节炎、结肠炎、多发性硬化症、牛皮癣、神经退行性疾病和癌症。
• First palladium-catalyzed denitrated coupling of nitroarenes with sulfinates
  作者：Heng Tian、Aijuan Cao、Lijun Qiao、Ajuan Yu、Junbiao Chang、Yangjie Wu

  DOI：10.1016/j.tet.2014.09.087

  日期：2014.11

  The first example of palladium-catalyzed protocol for the denitrated coupling of nitroarenes with sulfinates was developed, achieving aryl and heterocyclic sulfones in moderate to excellent yields. The cyclopalladated ferrocenylimine (I) exhibited highly catalytic activity for this transformation with low catalyst loading (0.75 mol %). The efficiency of this reaction was demonstrated by compatibility

  开发了钯催化方案的硝基芳烃与亚磺酸盐的脱硝偶联反应的第一个实例，以中等至优异的收率获得了芳基和杂环砜。环钯的二茂铁基亚胺（I）在低催化剂负载量（0.75mol％）下对该转化显示出高催化活性。通过与多种基团的相容性证明了该反应的效率。因此，该方法代表了访问芳基和杂环砜的简单且容易的过程。
• Dihydropyrrolopyridine inhibitors of ROR-gamma
  申请人：Vitae Pharmaceuticals, Inc.

  公开号：US09481674B1

  公开（公告）日：2016-11-01

  Provided are novel compounds of Formula (I): pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof, which are useful in the treatment of diseases and disorders mediated by RORγ. Also provided are pharmaceutical compositions comprising the novel compounds of Formula (I) and methods for their use in treating one or more inflammatory, metabolic, autoimmune and other diseases or disorders.

  提供了式(I)的新化合物：其药用盐，以及其药物组合物，可用于治疗由RORγ介导的疾病和紊乱。还提供了包含式(I)的新化合物的药物组合物，以及在治疗一种或多种炎症性、代谢性、自身免疫和其他疾病或紊乱中使用它们的方法。