2-aminocarbonyl-4,6-dinitrophenyl-4-(4-chlorophenyl)piperazine-1-carbodithioate | 1104812-03-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 2-aminocarbonyl-4,6-dinitrophenyl-4-(4-chlorophenyl)piperazine-1-carbodithioate
• 英文别名: (2-Carbamoyl-4,6-dinitrophenyl) 4-(4-chlorophenyl)piperazine-1-carbodithioate；(2-carbamoyl-4,6-dinitrophenyl) 4-(4-chlorophenyl)piperazine-1-carbodithioate
• CAS: 1104812-03-4
• 化学式: C₁₈H₁₆ClN₅O₅S₂
• 分子量: 481.941
• InChiKey: GATGWCFJNDMNSF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  199
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2-aminocarbonyl-4,6-dinitrophenyl-4-(4-chlorophenyl)piperazine-1-carbodithioate 在 disodium hydrogenphosphate 作用下， 以 乙醇 为溶剂， 反应 6.0h， 以38%的产率得到2-[4-(4-Chlorophenyl)piperazin-1-yl]-6,8-dinitro-4H-1,3-benzothiazin-4-one
  参考文献：
  名称：

  New antimicrobial compounds, their synthesis and their use for treatment of mammalian infection

  摘要：

  本发明涉及新的抗菌化合物，它们的合成以及它们用于治疗哺乳动物感染的用途。本发明旨在生成具有对抗结核分枝杆菌活性的新化合物，作为潜在的新结核病药物，以克服有关耐药性和药物不耐受性的问题。这一目标已通过提供具有以下结构的化合物来实现：其中R1和R2独立于彼此，为NO2、NR7R8、NHOR9、COOR9、CN、CONR10R11、CHO、F、Cl、Br、SO2NR12R13、低碳醇基、OCF3、单氟、二氟或三氟甲基；R3和R4独立于彼此，为H、具有1-3个链成员的饱和或不饱和、线性或支链脂肪基、F、Cl、Br、低碳醇基；R5为H、具有1-7个链成员的饱和或不饱和、卤代或非卤代、线性或支链脂肪基；R6为一个基团：其中X为具有1-5个链成员的饱和或不饱和、卤代或非卤代、线性或支链脂肪基，或R5和R6一起代表n为1-4的二价基团；R7-R13独立于彼此，为H或具有1-5个链成员的饱和或不饱和、卤代或非卤代、线性或支链脂肪基、苯基、苄基或R7和R8一起、R10和R11一起、R12和R13一起代表具有1-7个链成员的线性或支链脂肪双价基团；R14和R15独立于彼此，为H、具有1-5个链成员的线性或支链脂肪基、F、Cl、Br、NO2、NH2、CF3。

  公开号：

  EP2020406A1
• 作为产物：
  描述：

  4-(4-chlorophenyl)-piperazine sodium dithiocarbamate 、 2-chloro-3,5-dinitrobenzamide 以 乙醇 为溶剂， 反应 6.0h， 以68%的产率得到2-aminocarbonyl-4,6-dinitrophenyl-4-(4-chlorophenyl)piperazine-1-carbodithioate
  参考文献：
  名称：

  New antimicrobial compounds, their synthesis and their use for treatment of mammalian infection

  摘要：

  本发明涉及新的抗菌化合物，它们的合成以及它们用于治疗哺乳动物感染的用途。本发明旨在生成具有对抗结核分枝杆菌活性的新化合物，作为潜在的新结核病药物，以克服有关耐药性和药物不耐受性的问题。这一目标已通过提供具有以下结构的化合物来实现：其中R1和R2独立于彼此，为NO2、NR7R8、NHOR9、COOR9、CN、CONR10R11、CHO、F、Cl、Br、SO2NR12R13、低碳醇基、OCF3、单氟、二氟或三氟甲基；R3和R4独立于彼此，为H、具有1-3个链成员的饱和或不饱和、线性或支链脂肪基、F、Cl、Br、低碳醇基；R5为H、具有1-7个链成员的饱和或不饱和、卤代或非卤代、线性或支链脂肪基；R6为一个基团：其中X为具有1-5个链成员的饱和或不饱和、卤代或非卤代、线性或支链脂肪基，或R5和R6一起代表n为1-4的二价基团；R7-R13独立于彼此，为H或具有1-5个链成员的饱和或不饱和、卤代或非卤代、线性或支链脂肪基、苯基、苄基或R7和R8一起、R10和R11一起、R12和R13一起代表具有1-7个链成员的线性或支链脂肪双价基团；R14和R15独立于彼此，为H、具有1-5个链成员的线性或支链脂肪基、F、Cl、Br、NO2、NH2、CF3。

  公开号：

  EP2020406A1

文献信息

• ANTIMICROBIAL COMPOUNDS, THEIR SYNTHESIS AND THEIR USE FOR TREATMENT OF MAMMALIAN INFECTIONS
  申请人：Moellmann Ute

  公开号：US20100286130A1

  公开（公告）日：2010-11-11

  The present invention relates to compounds of Formula (I) or salts thereof wherein R′, R 2 , R 3 , R 4 , R 5 , R 6 , and other variables enumerated under one or more of same are as defined herein. Compounds of Formula I have activity as antimicrobial agents. Also disclosed are pharmaceutical compositions and methods of treating and preventing microbial infections in mammals, for example, a tuberculosis or leprosy infection, which employ compounds of Formula (I) or salts thereof.

  本发明涉及式(I)化合物或其盐，其中R′，R2，R3，R4，R5，R6和在同一或多个中列举的其他变量如下所定义。式(I)化合物具有抗微生物活性。本发明还公开了使用式(I)化合物或其盐治疗和预防哺乳动物中的微生物感染的制药组合物和方法，例如结核病或麻风感染。
• NEW ANTIMICROBIAL COMPOUNDS, THEIR SYNTHESIS AND THEIR USE FOR TREATMENT OF MAMMALIAN INFECTIONS
  申请人：Leibniz-Institut für Naturstoff-Forschung und Infektionsbiologie e.V. Hans-Knöll-Institut

  公开号：EP2176248A1

  公开（公告）日：2010-04-21
• US8440842B2
  申请人：——

  公开号：US8440842B2

  公开（公告）日：2013-05-14
• [EN] NEW ANTIMICROBIAL COMPOUNDS, THEIR SYNTHESIS AND THEIR USE FOR TREATMENT OF MAMMALIAN INFECTIONS<br/>[FR] NOUVEAUX COMPOSES ANTIMICROBIENS, LEUR SYNTHESE ET LEUR UTILISATION POUR TRAITER DES INFECTIONS CHEZ LES MAMMIFERES
  申请人：LEIBNIZ INST NATURSTOFF FORSCH

  公开号：WO2009010163A1

  公开（公告）日：2009-01-22

  The present invention relates to new antimicrobial compounds, their synthesis and their use for treatment of mammalian infections The present invention aims at the generation of new compounds with activity against mycobacteria as potential new tuberculosis drugs to overcome problems concerning resistance and drug intolerance. This aim has been solved by providing compounds of the formula 1 wherein R1 and R2 are, independently of each other, NO2, NR7R8, NHOR9, COOR9, CN, CONR10R11, CHO, F, Cl, Br, SO2NR12R13, lower alkoxy, OCF3, mono-, di or trifluoromethyl; R3 and R4 are, independently of each other, H, a saturated or unsaturated, linear or branched aliphatic radical having 1 -3 chain members, F, Cl, Br, lower alkoxy; R5 is H, a saturated or unsaturated, halogenated or unhalogenated, linear or branched aliphatic radical having 1-7 chain members; R6 is a radical: wherein X is saturated or unsaturated, halogenated or unhalogenated, linear or branched aliphatic radical having 1-5 chain members, or R5 and R6 together represent bivalent radicals wherein n is 1-4: R7- R13 are, independently of each other H or a saturated or unsaturated, halogenated or unhalogenated, linear or branched aliphatic radical having 1 -5 chain members, phenyl, benzyl or R7 and R8 together, R10 and R11 together, R12 and R13 together represent a linear or branched aliphatic bivalent radical having 1 -7 chain members; R14 and R15 arc, independently of each other, H, linear or branched aliphatic radical having 1 -5 chain members, F, Cl, Br, NO2, NH1, CF3.
• New antimicrobial compounds, their synthesis and their use for treatment of mammalian infection
  申请人：Leibniz-Institut für Naturstoff-Forschung und Infektionsbiologie e.V. Hans-Knöll-Institut

  公开号：EP2020406A1

  公开（公告）日：2009-02-04

  The present invention relates to new antimicrobial compounds, their synthesis and their use for treatment of mammalian infections The present invention aims at the generation of new compounds with activity against mycobacteria as potential new tuberculosis drugs to overcome problems concerning resistance and drug intolerance. This aim has been solved by providing compounds of the formula I wherein R1 and R2 are, independently of each other, NO2, NR7R8, NHOR9, COOR9, CN, CONR10R11, CHO, F, Cl, Br, SO2NR12R13, lower alkoxy, OCF3, mono-, di or trifluoromethyl; R3 and R4 are, independently of each other, H, a saturated or unsaturated, linear or branched aliphatic radical having 1-3 chain members, F, Cl, Br, lower alkoxy; R5 is H, a saturated or unsaturated, halogenated or unhalogenated, linear or branched aliphatic radical having 1-7 chain members; R6 is a radical: wherein X is saturated or unsaturated, halogenated or unhalogenated, linear or branched aliphatic radical having 1-5 chain members, or R5 and R6 together represent bivalent radicals wherein n is 1-4: R7 - R13 are, independently of each other H or a saturated or unsaturated, halogenated or unhalogenated, linear or branched aliphatic radical having 1-5 chain members, phenyl, benzyl or R7 and R8 together, R10 and R11 together, R12 and R13 together represent a linear or branched aliphatic bivalent radical having 1-7 chain members; R14 and R15 are, independently of each other, H, linear or branched aliphatic radical having 1-5 chain members, F, Cl, Br, NO2, NH2, CF3.

  本发明涉及新的抗菌化合物，它们的合成以及它们用于治疗哺乳动物感染的用途。本发明旨在生成具有对抗结核分枝杆菌活性的新化合物，作为潜在的新结核病药物，以克服有关耐药性和药物不耐受性的问题。这一目标已通过提供具有以下结构的化合物来实现：其中R1和R2独立于彼此，为NO2、NR7R8、NHOR9、COOR9、CN、CONR10R11、CHO、F、Cl、Br、SO2NR12R13、低碳醇基、OCF3、单氟、二氟或三氟甲基；R3和R4独立于彼此，为H、具有1-3个链成员的饱和或不饱和、线性或支链脂肪基、F、Cl、Br、低碳醇基；R5为H、具有1-7个链成员的饱和或不饱和、卤代或非卤代、线性或支链脂肪基；R6为一个基团：其中X为具有1-5个链成员的饱和或不饱和、卤代或非卤代、线性或支链脂肪基，或R5和R6一起代表n为1-4的二价基团；R7-R13独立于彼此，为H或具有1-5个链成员的饱和或不饱和、卤代或非卤代、线性或支链脂肪基、苯基、苄基或R7和R8一起、R10和R11一起、R12和R13一起代表具有1-7个链成员的线性或支链脂肪双价基团；R14和R15独立于彼此，为H、具有1-5个链成员的线性或支链脂肪基、F、Cl、Br、NO2、NH2、CF3。