2-(7-nitro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻二嗪
• 英文名称: 2-(7-nitro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetic acid
• 英文别名: 2-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetic acid
• 化学式: C9H7N3O6S
• 分子量: 285.24
• InChiKey: ZTKCMFMRSBAEME-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  150
• 氢给体数：
  2
• 氢受体数：
  7

文献信息

• A NOVEL PROCESS FOR THE PREPARATION OF N-(4-NITRO-2-SULFAMOYL-PHENYL)-MALONAMIC ACID METHYL ESTER AND N-(4-AMINO-2-SULFAMOYL-PHENYL)-MALONAMIC ACID METHYL ESTER
  申请人：Hoffmann-La Roche Inc.

  公开号：US20140200362A1

  公开（公告）日：2014-07-17

  The present invention provides a novel method for preparing compounds N-(4-nitro-2-sulfamoyl-phenyl)-malonamic acid methyl ester and N-(4-amino-2-sulfamoyl-phenyl)-malonamic acid methyl ester, which are novel intermediates for preparing a key intermediate N-(4-methanesulfonylamino-2-sulfamoyl-phenyl)-malonamic acid methyl ester, for the preparation of N-(3-(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo [6.2.1.0 2,7 ]undec-5-en-5-yl}-1,1-dioxo-1,4-dihydro-1λ 6 ,2,4-benzothiadiazin-7-yl)methanesulfonamide, also known commercially as Setrobuvir, a compound useful in treating hepatitis C.

  本发明提供了一种制备化合物N-(4-硝基-2-磺酰胺基-苯基)-丙二酸甲酯和N-(4-氨基-2-磺酰胺基-苯基)-丙二酸甲酯的新方法，这些化合物是制备关键中间体N-(4-甲磺酰氨基-2-磺酰胺基-苯基)-丙二酸甲酯的新颖中间体，用于制备N-(3-(1R,2S,7R,8S)-3-[(4-氟苯基)甲基]-6-羟基-4-氧代-3-氮杂三环[6.2.1.0 2,7 ]十一碳-5-烯-5-基}-1,1-二氧化-1,4-二氢-1λ 6 ,2,4-苯并噻二唑-7-基)甲磺酰胺的方法，该化合物在商业上称为Setrobuvir，是一种用于治疗丙型肝炎的化合物。
• US8816120B2
  申请人：——

  公开号：US8816120B2

  公开（公告）日：2014-08-26
• [EN] A NOVEL PROCESS FOR THE PREPARATION OF N-(4-NITRO-2-SULFAMOLY-PHENYL)-MALONAMIC ACID METHYL ESTER AND N-(4-AMINO-2-SULFAMOYL-PHENYL)-MALONAMIC ACID METHYL ESTER<br/>[FR] NOUVEAU PROCÉDÉ POUR LA PRÉPARATION D'ESTER DE MÉTHYLE DE L'ACIDE N-(4-NITRO-2-SULFAMOLY-PHÉNYL)-MALONAMIQUE ET ESTER DE MÉTHYLE DE L'ACIDE N-(4-NITRO-2-SULFAMOLY-PHÉNYL)-MALONAMIQUE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014108806A2

  公开（公告）日：2014-07-17

  The present invention provides a novel method for preparing compounds N-(4-nitro-2- sulfamoyl-phenyl)-malonamic acid methyl ester and N-(4-amino-2-sulfamoyl-phenyl)- malonamic acid methyl ester, which are novel intermediates for preparing a key intermediate N- (4-methanesulfonylamino-2-sulfamoyl-phenyl)-malonamic acid methyl ester, for the preparation of N-(3 - ( 1 R,2S,7R,8S)-3 -[(4-fluorophenyl)methyl] -6-hydroxy-4-oxo-3 -azatricyclo [6.2.1.02'7]undec-5-en-5-yl}-l,l-dioxo-l,4-dihydro-lX6,2,4-benzothiadiazin-7- yl)methanesulfonamide, also known commercially as Setrobuvir, a compound useful in treating hepatitis C.