1-acetylamino-4-(toluene-4-sulfonylamino)-butane | 15440-82-1

• 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: 1-acetylamino-4-(toluene-4-sulfonylamino)-butane
• 英文别名: N-(4-{[(4-methylphenyl)sulfonyl]amino}butyl)-acetamide；Toluol-4-sulfonsaeure-(4-acetaminobutylamid)；N-(4-Acetamidobutyl)-p-toluolsulfonamid；p-Toluenesulfonamide, N-(4-acetamidobutyl)-；N-[4-[(4-methylphenyl)sulfonylamino]butyl]acetamide
• CAS: 15440-82-1
• 化学式: C₁₃H₂₀N₂O₃S
• 分子量: 284.379
• InChiKey: QXVMZVAQQKTYMB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  19
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  83.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-acetylamino-4-(toluene-4-sulfonylamino)-butane 、 N-{4-[(3-Bromo-propyl)-(toluene-4-sulfonyl)-amino]-butyl}-acetamide 生成 N,N'-Bis-(4-acetamidobutyl)-N,N'-bis-(p-toluolsulfonyl)-1,3-diaminopropan
  参考文献：
  名称：

  异构体和同源亚精胺和亚精胺衍生物的合成及其质谱鉴定（作者译）。

  摘要：

  Synthesis of isomeric and homologous spermidine and spermine derivatives and their identification by mass spectrometry.The structure of homologous and isomeric spermidines and spermines follows from mass‐spectroscopical analysis of their peracetyl (see text, footnote 3) (Table 1) or tosyl‐acetyl (Table 2) derivatives. In the case of the peracetyl compounds, triads of peaks are recorded which, according to the number of methylene groups between the nitrogen atoms, show mass numbers characteristic for each of the substances (Scheme 1, ions b, d, e and c).On the basis of cyclic ions of type f (Scheme 2), occurring in the mass spectra of N‐acetyl derivatives, tosylated on a secondary amino nitrogen atom, deductions can be drawn as to the number of methylene groups between neighbouring tosylated and acetylated nitrogen atoms in these compounds.

  DOI：

  10.1002/hlca.19770600114

文献信息

• Über die Bildung cyclischer Ionen und bicylischer Übergangszustände beim Zerfall substituierter α,ω-Alkandiamine im Massenspektrometer. 23. Mitteilung über das massenspektrometrische Verhalten von Stickstoffverbindungen
  作者：Emanuel Schöpp、Manfred Hesse

  DOI：10.1002/hlca.19760590515

  日期：1976.7.14

  Formation of cyclic ions and bicyclic transition states in the mass spectral decomposition of substituted α,ω-alkanediamines.

  取代的α，ω-烷二胺的质谱分解中环状离子和双环过渡态的形成。
• Derivatives of 2-aminoethanethiol related to spermine and spermidine
  作者：James R. Piper、Thomas Patrick Johnston

  DOI：10.1021/jo01266a035

  日期：1968.2
• Massenspektrometrische Identifizierung und Synthese isomerer und homologer Spermidin- und Spermin-Derivate. 25. Mitteilung über das massenspektrometrische Verhalten von Stickstoffverbindungen. 161. Mitteilung über Alkaloide
  作者：Armin Guggisberg、Robert W. Gray、Manfred Hesse

  DOI：10.1002/hlca.19770600114

  日期：1977.1.26

  Synthesis of isomeric and homologous spermidine and spermine derivatives and their identification by mass spectrometry.The structure of homologous and isomeric spermidines and spermines follows from mass‐spectroscopical analysis of their peracetyl (see text, footnote 3) (Table 1) or tosyl‐acetyl (Table 2) derivatives. In the case of the peracetyl compounds, triads of peaks are recorded which, according to the number of methylene groups between the nitrogen atoms, show mass numbers characteristic for each of the substances (Scheme 1, ions b, d, e and c).On the basis of cyclic ions of type f (Scheme 2), occurring in the mass spectra of N‐acetyl derivatives, tosylated on a secondary amino nitrogen atom, deductions can be drawn as to the number of methylene groups between neighbouring tosylated and acetylated nitrogen atoms in these compounds.

表征谱图