5-叔丁基-2-甲氧基苯磺酰胺 | 88085-79-4

• 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: 5-叔丁基-2-甲氧基苯磺酰胺
• 英文名称: 5-(tert-butyl)-2-methoxybenzenesulfonamide
• 英文别名: 5-tert-butyl-2-methoxybenzenesulfonamide
• CAS: 88085-79-4
• 化学式: C₁₁H₁₇NO₃S
• mdl: MFCD09761247
• 分子量: 243.327
• InChiKey: HYZOFMZMAYTGRU-UHFFFAOYSA-N

物化性质

• 沸点：
  393.9±52.0 °C(Predicted)
• 密度：
  1.163±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.454
• 拓扑面积：
  77.8
• 氢给体数：
  1
• 氢受体数：
  4

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  5-叔丁基-2-甲氧基-苯磺酰氯	3-(1,1-dimethylethyl)-6-methoxybenzenesulfonyl chloride	88041-83-2	C11H15ClO3S	262.757

反应信息

• 作为反应物：
  描述：

  5-叔丁基-2-甲氧基苯磺酰胺 在 三氯化铝 作用下， 以 xylene 为溶剂， 反应 24.0h， 以95%的产率得到2-羟基苯磺酰胺
  参考文献：
  名称：

  A Convenient Synthesis of 2-Hydroxybenzenesulfonamide

  摘要：

  Chlorosulfonation of 4-t-butylanisole and formation of the sulfonamide 2, followed by removal of the t-butyl and O-methyl groups with aluminium chloride provides a simple, novel synthesis of 2-hydroxybenzenesulfonamide 3.

  DOI：

  10.1080/00397919408012644
• 作为产物：
  描述：

  4-叔丁基茴香醚 在 氯磺酸 、 ammonium hydroxide 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 18.0h， 生成 5-叔丁基-2-甲氧基苯磺酰胺
  参考文献：
  名称：

  A Convenient Synthesis of 2-Hydroxybenzenesulfonamide

  摘要：

  Chlorosulfonation of 4-t-butylanisole and formation of the sulfonamide 2, followed by removal of the t-butyl and O-methyl groups with aluminium chloride provides a simple, novel synthesis of 2-hydroxybenzenesulfonamide 3.

  DOI：

  10.1080/00397919408012644

文献信息

• BROMODOMAIN INHIBITORS
  申请人：Quanticel Pharmaceuticals

  公开号：US20150111885A1

  公开（公告）日：2015-04-23

  The present invention relates to substituted heterocyclic derivative compounds, compositions comprising said compounds, and the use of said compounds and compositions for epigenetic regulation by inhibition of bromodomain-mediated recognition of acetyl lysine regions of proteins, such as histones. Said compositions and methods are useful for the treatment of cancer and neoplastic disease.

  本发明涉及替代杂环衍生物化合物，包括所述化合物的组合物，以及通过抑制溴结构域介导的蛋白质乙酰赖氨酸区域的识别来进行表观遗传调控的所述化合物和组合物的用途。所述组合物和方法对于癌症和肿瘤性疾病的治疗是有用的。
• [EN] ACYL SULFONAMIDES FOR TREATING CANCER<br/>[FR] ACYLSULFONAMIDES POUR LE TRAITEMENT DU CANCER
  申请人：BAYER AG

  公开号：WO2020216701A1

  公开（公告）日：2020-10-29

  The present invention provides acyl sulfonamide compounds of general formula (I): in which X, R1, R2, R3, R4, R5, R6, Ra and Rb are as described and defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds, and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of hyperproliferative disorders, as a sole agent or in combination with other active ingredients as well as methods of treating and/or prophylaxing diseases, particularly cancer, more particularly cancer in which KAT6A and/or KAT6B is focally amplified, said method comprising administering an effective amount of at least one compound of formula (I) to a subject in need thereof.

  本发明提供了一般式(I)的酰基磺酰胺化合物：其中X、R1、R2、R3、R4、R5、R6、Ra和Rb如本文所述和定义的那样，制备所述化合物的方法，用于制备所述化合物的有用中间体化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是治疗或预防过度增殖性疾病的药物组合物，作为唯一药剂或与其他活性成分结合使用，以及治疗和/或预防疾病的方法，特别是癌症，更特别是KAT6A和/或KAT6B在局部扩增的癌症，所述方法包括向需要的受试者施用至少一种式(I)化合物的有效量。
• 2-aminomethyl-6-sulfamoylphenol derivatives, a process for their
  申请人：Hoechst Aktiengesellschaft

  公开号：US04607030A1

  公开（公告）日：1986-08-19

  The invention relates to 2-aminomethylphenols of the formula I ##STR1## in which R.sup.1 and R.sup.2 represent hydrogen, alkyl, alkenyl, alkynyl, cycloalkyl or benzyl which is optionally substituted by alkyl, alkoxy or halogen, R.sup.3 and R.sup.5 denote hydrogen, halogen, alkyl or alkoxy, R.sup.4 denotes halogen, alkyl or cycloalkyl and R.sup.6 and R.sup.7 represents hydrogen or alkyl, it being possible for the radicals R.sup.1 and R.sup.2, R.sup.6 and R.sup.7 and/or two of the radicals R.sup.3, R.sup.4 and R.sup.5 to form an alkylene chain which is optionally substituted by methyl groups and which, in the case of the radicals R.sup.1, R.sup.2, R.sup.6 and R.sup.7, can also be interrupted by oxygen atoms, sulfur atoms and/or imino groups, and to physiologically acceptable salts thereof, a process for their preparation, and their use and to pharmaceutical formulations based on these compounds.

  该发明涉及结构式I的2-氨甲基苯酚 其中R.sup.1和R.sup.2代表氢、烷基、烯基、炔基、环烷基或苄基，该苄基可选地由烷基、烷氧基或卤素取代，R.sup.3和R.sup.5表示氢、卤素、烷基或烷氧基，R.sup.4表示卤素、烷基或环烷基，R.sup.6和R.sup.7代表氢或烷基，其中基团R.sup.1和R.sup.2、R.sup.6和R.sup.7和/或基团R.sup.3、R.sup.4和R.sup.5中的两个可形成可选地由甲基基团取代的烷基链，在基团R.sup.1、R.sup.2、R.sup.6和R.sup.7的情况下，该链还可以被氧原子、硫原子和/或亚亚胺基所中断，以及其生理上可接受的盐，其制备方法，以及其用途和基于这些化合物的药物配方。
• 6-sulfoxyphenol derivatives, their preparation and their use as
  申请人：Hoechst Aktiengesellschaft

  公开号：US04661636A1

  公开（公告）日：1987-04-28

  Compounds of the formula I ##STR1## where R.sup.1 is hydrogen, lower alkyl, lower alkoxy, amino or dialkylamino; R.sup.2 and R.sup.3 are O-alkyl, N-dialkyl or S-alkyl, or R.sup.2 and R.sup.3 together represent --X--(CH.sub.2).sub.m --X, a carbonyl group or an imino group NR, and m is 2-6; where R.sup.4 is lower alkyl, cycloalkyl, alkenyl or dialkylamino, and where R.sup.5 is lower alkyl or cycloalkyl, and where n is 1 or 2, have excellent cytoprotective effects. They are prepared by reacting compounds II ##STR2## with formaldehyde or a reagent producing formaldehyde.

  化合物I的式子为##STR1##其中，R1为氢、低烷基、低烷氧基、氨基或二烷基氨基；R2和R3为O-烷基、N-二烷基或S-烷基，或者R2和R3一起代表--X--(CH2)m--X、一个羰基或一个亚胺基NR，m为2-6；R4为低烷基、环烷基、烯基或二烷基氨基，R5为低烷基或环烷基，n为1或2，具有优异的细胞保护作用。它们是通过化合物II##STR2##与甲醛或产生甲醛的试剂反应制备而成的。
• [EN] SUBSTITUTED ACYL SULFONAMIDES FOR TREATING CANCER<br/>[FR] ACYLSULFONAMIDES SUBSTITUÉS POUR LE TRAITEMENT DU CANCER
  申请人：BROAD INST INC

  公开号：WO2022081807A1

  公开（公告）日：2022-04-21

  The present invention provides acyl sulfonamide compounds of general formula (I): in which R1, R2, R3, R4, R5, R6· Raand Rbare as described and defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds, and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of hyperproliferative disorders, as a sole agent or in combination with other active ingredients as well as methods of treatment and/or prophylaxis of diseases, particularly cancer, more particularly cancer in which KAT6A and/or KAT6B is focally amplified, said method comprising administering an effective amount of at least one compound of formula (I) to a subject in need thereof.

  本发明提供了通式（I）的酰基磺酰胺化合物：其中，R1、R2、R3、R4、R5、R6·Ra和Rb如本文所述和定义，以及制备该化合物的方法，用于制备该化合物的中间体化合物，包含该化合物的药物组合物和组合物，以及使用该化合物制造用于治疗或预防疾病的药物组合物，特别是治疗过度增生性疾病的药物组合物，作为唯一的活性成分或与其他活性成分组合使用，以及治疗和/或预防疾病的方法，特别是癌症，更特别是KAT6A和/或KAT6B局部扩增的癌症，其中该方法包括向需要该方法的受体中施用至少一种通式（I）的有效量化合物。