4-(3-methylbutyl)benzenesulfonyl Chloride | 121042-48-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(3-methylbutyl)benzenesulfonyl Chloride
• CAS: 121042-48-6
• 化学式: C₁₁H₁₅ClO₂S
• mdl: MFCD06660770
• 分子量: 246.758
• InChiKey: TZWTVBUSXZKFLW-UHFFFAOYSA-N

物化性质

• 沸点：
  319.7±21.0 °C(Predicted)
• 密度：
  1.181±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.454
• 拓扑面积：
  42.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-(3-methylbutyl)benzenesulfonyl Chloride 在 硫酸 、 锌 作用下， 以68.1%的产率得到4-Isoamyl-thiophenol
  参考文献：
  名称：

  Neubert, Mary E.; Leung, Katherine; Laskos, Stanley J., Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 166, p. 181 - 230

  摘要：

  DOI：
• 作为产物：
  描述：

  Potassium; 4-(3-methyl-butyl)-benzenesulfonate 在 三氯氧磷 作用下， 以71%的产率得到4-(3-methylbutyl)benzenesulfonyl Chloride
  参考文献：
  名称：

  Neubert, Mary E.; Leung, Katherine; Laskos, Stanley J., Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 166, p. 181 - 230

  摘要：

  DOI：

文献信息

• Ligand Efficiency Driven Design of New Inhibitors of <i>Mycobacterium tuberculosis</i> Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches
  作者：Baptiste Villemagne、Marion Flipo、Nicolas Blondiaux、Céline Crauste、Sandra Malaquin、Florence Leroux、Catherine Piveteau、Vincent Villeret、Priscille Brodin、Bruno O. Villoutreix、Olivier Sperandio、Sameh H. Soror、Alexandre Wohlkönig、René Wintjens、Benoit Deprez、Alain R. Baulard、Nicolas Willand

  DOI：10.1021/jm500422b

  日期：2014.6.12

  Tuberculosis remains a major cause of mortality and morbidity, killing each year more than one million people. Although the combined use of first line antibiotics (isoniazid, rifampicin, pyrazinamide, and ethambutol) is efficient to treat most patients, the rapid emergence of multidrug resistant strains of Mycobacterium tuberculosis stresses the need for alternative therapies. Mycobacterial transcriptional repressor EthR is a key player in the control of second-line drugs bioactivation such as ethionamide and has been shown to impair the sensitivity of the human pathogen Mycobacterium tuberculosis to this antibiotic. As a way to identify new potent ligands of this protein, we have developed fragment-based approaches. In the current study, we combined surface plasmon resonance assay, X-ray crystallography, and ligand efficiency driven design for the rapid discovery and optimization of new chemotypes of EthR ligands starting from a fragment. The design, synthesis, and in vitro and ex vivo activities of these compounds will be discussed.
• PYRAZOL-1-YL BENZENE SULFONAMIDES AS CCR9 ANTAGONISTS
  申请人：ChemoCentryx, Inc.

  公开号：EP2820006A1

  公开（公告）日：2015-01-07
• US4874894A
  申请人：——

  公开号：US4874894A

  公开（公告）日：1989-10-17
• [EN] PYRAZOL-1-YL BENZENE SULFONAMIDES AS CCR9 ANTAGONISTS<br/>[FR] SULFONAMIDES DE PYRAZOL-1-YL BENZÈNE CONVENANT COMME ANTAGONISTES DE CCR9
  申请人：CHEMOCENTRYX INC

  公开号：WO2013130811A1

  公开（公告）日：2013-09-06

  Compounds of formula (I) are provided that act as potent antagonists of the CCR(9) receptor. Animal testing demonstrates that these compounds are useful for treating inflammation, a hallmark disease for CCR(9). The compounds are generally aryl sulfonamide derivatives and are useful in pharmaceutical compositions, methods for the treatment of CCR(9)-mediated diseases, and as controls in assays for the identification of CCR(9) antagonists.
• Neubert, Mary E.; Leung, Katherine; Laskos, Stanley J., Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 166, p. 181 - 230
  作者：Neubert, Mary E.、Leung, Katherine、Laskos, Stanley J.、Ezenyilimba, Matthew C.、Jirousek, M. R.、et al.

  DOI：——

  日期：——