N-环己基-3-硝基苯磺酰胺 | 93125-79-2

• 物质功能分类: 原料药 - 人工合成抗感染类药 - 磺胺类药及增效剂
• 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: N-环己基-3-硝基苯磺酰胺
• 英文名称: N-cyclohexyl-3-nitrobenzenesulfonamide
• 英文别名: N-Cyclohexyl 3-nitrobenzenesulfonamide
• CAS: 93125-79-2
• 化学式: C₁₂H₁₆N₂O₄S
• 分子量: 284.336
• InChiKey: NEMRFPHOJNZVTN-UHFFFAOYSA-N

物化性质

• 沸点：
  444.2±47.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  100
• 氢给体数：
  1
• 氢受体数：
  5

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
N-Cyclohexyl 3-nitrobenzenesulfonamide
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P302+P352: IF ON SKIN: Wash with soap and water
P321: Specific treatment (see on this label)
P405: Store locked up

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Section 3. Composition/information on ingredients.
N-Cyclohexyl 3-nitrobenzenesulfonamide
Ingredient name:
CAS number: 93125-79-2

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels.

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C12H16N2O4S
Molecular weight: 284.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N-环己基-3-硝基苯磺酰胺 在 palladium on activated charcoal 、 氢气 作用下， 以 甲醇 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 1.0h， 以48%的产率得到N-环己基-3-氨基苯磺酰胺
  参考文献：
  名称：

  N-苯基-3-氨磺酰基-苯甲酰胺衍生物作为抑制乙型肝炎病毒（HBV）的衣壳装配调节剂的合成与评价

  摘要：

  小分子诱导的乙型肝炎病毒（HBV）衣壳装配调节被认为是针对HBV的新抗病毒治疗的一种有吸引力的方法。在这里，我们描述了在铅到铅的优化中发现HBV衣壳装配调节剂的努力，从而产生了JNJ-632，这是一种用于进一步描述作用方式的工具化合物。在感染了HBV基因型D的嵌合小鼠中施用JNJ-632（54）导致HBV DNA病毒载量减少了2.77 log。

  DOI：

  10.1021/acs.jmedchem.8b00654
• 作为产物：
  描述：

  环己胺 、 3-硝基苯磺酰氯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以86%的产率得到N-环己基-3-硝基苯磺酰胺
  参考文献：
  名称：

  N-苯基-3-氨磺酰基-苯甲酰胺衍生物作为抑制乙型肝炎病毒（HBV）的衣壳装配调节剂的合成与评价

  摘要：

  小分子诱导的乙型肝炎病毒（HBV）衣壳装配调节被认为是针对HBV的新抗病毒治疗的一种有吸引力的方法。在这里，我们描述了在铅到铅的优化中发现HBV衣壳装配调节剂的努力，从而产生了JNJ-632，这是一种用于进一步描述作用方式的工具化合物。在感染了HBV基因型D的嵌合小鼠中施用JNJ-632（54）导致HBV DNA病毒载量减少了2.77 log。

  DOI：

  10.1021/acs.jmedchem.8b00654

文献信息

• Synthesis and Evaluation of <i>N</i>-Phenyl-3-sulfamoyl-benzamide Derivatives as Capsid Assembly Modulators Inhibiting Hepatitis B Virus (HBV)
  作者：Koen Vandyck、Geert Rombouts、Bart Stoops、Abdellah Tahri、Ann Vos、Wim Verschueren、Yiming Wu、Jingmei Yang、Fuliang Hou、Bing Huang、Karen Vergauwen、Pascale Dehertogh、Jan Martin Berke、Pierre Raboisson

  DOI：10.1021/acs.jmedchem.8b00654

  日期：2018.7.26

  Small molecule induced hepatitis B virus (HBV) capsid assembly modulation is considered an attractive approach for new antiviral therapies against HBV. Here we describe efforts toward the discovery of a HBV capsid assembly modulator in a hit-to-lead optimization, resulting in JNJ-632, a tool compound used to further profile the mode of action. Administration of JNJ-632 (54) in HBV genotype D infected

  小分子诱导的乙型肝炎病毒（HBV）衣壳装配调节被认为是针对HBV的新抗病毒治疗的一种有吸引力的方法。在这里，我们描述了在铅到铅的优化中发现HBV衣壳装配调节剂的努力，从而产生了JNJ-632，这是一种用于进一步描述作用方式的工具化合物。在感染了HBV基因型D的嵌合小鼠中施用JNJ-632（54）导致HBV DNA病毒载量减少了2.77 log。