Cas no 313259-91-5 (3-(Diethylsulfamoyl)-4-methylbenzoic Acid)

3-(Diethylsulfamoyl)-4-methylbenzoic Acid is a specialized organic compound featuring a benzoic acid core substituted with a diethylsulfamoyl group at the 3-position and a methyl group at the 4-position. This structure imparts unique reactivity and functional versatility, making it valuable as an intermediate in pharmaceutical and agrochemical synthesis. The diethylsulfamoyl moiety enhances solubility and modulates electronic properties, while the methyl group contributes to steric and metabolic stability. Its well-defined molecular architecture allows for precise modifications in drug discovery and material science applications. The compound is typically characterized by high purity and consistent performance, ensuring reliability in research and industrial processes.
3-(Diethylsulfamoyl)-4-methylbenzoic Acid structure
313259-91-5 structure
Product Name:3-(Diethylsulfamoyl)-4-methylbenzoic Acid
CAS No:313259-91-5
MF:C12H17NO4S
MW:271.33268237114
MDL:MFCD00625728
CID:843296
PubChem ID:767891
Update Time:2025-05-21

3-(Diethylsulfamoyl)-4-methylbenzoic Acid Chemical and Physical Properties

Names and Identifiers

    • 3-[(DIETHYLAMINO)SULFONYL]-4-METHYLBENZOIC ACID
    • 3-(N,N-diethylsulfamoyl)-4-methylbenzoic acid
    • AKOS000727952
    • Cambridge id 5314315
    • 3-(diethylsulfamoyl)-4-methylbenzoic acid
    • SR-01000399035-1
    • 313259-91-5
    • HMS1608K21
    • CS-0220585
    • G34292
    • EN300-07001
    • AB00080267-01
    • J-511437
    • Z56939160
    • Oprea1_563953
    • SR-01000399035
    • 3-(N,N-diethylsulfamoyl)-4-methylbenzoicacid
    • 3-(Diethylsulfamoyl)-4-methylbenzoic Acid
    • MDL: MFCD00625728
    • Inchi: 1S/C12H17NO4S/c1-4-13(5-2)18(16,17)11-8-10(12(14)15)7-6-9(11)3/h6-8H,4-5H2,1-3H3,(H,14,15)
    • InChI Key: GAJSSAJVKXGWLX-UHFFFAOYSA-N
    • SMILES: S(C1C=C(C(=O)O)C=CC=1C)(N(CC)CC)(=O)=O

Computed Properties

  • Exact Mass: 271.08782920g/mol
  • Monoisotopic Mass: 271.08782920g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 5
  • Complexity: 383
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.7
  • Topological Polar Surface Area: 83.1?2

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Additional information on 3-(Diethylsulfamoyl)-4-methylbenzoic Acid

3-(Diethylsulfamoyl)-4-methylbenzoic Acid (CAS No. 313259-91-5): A Comprehensive Overview

3-(Diethylsulfamoyl)-4-methylbenzoic acid (CAS No. 313259-91-5) is a compound of significant interest in the fields of organic chemistry, pharmacology, and materials science. This compound, characterized by its unique structure and functional groups, has garnered attention due to its potential applications in drug development and advanced materials. The molecule consists of a benzoic acid backbone with a diethylsulfamoyl group attached at the meta position and a methyl group at the para position, making it a versatile platform for further chemical modifications.

The diethylsulfamoyl group in this compound plays a crucial role in its chemical reactivity and biological activity. Sulfonamide groups are well-known for their ability to modulate the physicochemical properties of molecules, such as solubility, stability, and bioavailability. Recent studies have highlighted the importance of sulfonamides in drug design, particularly in the development of kinase inhibitors and anti-inflammatory agents. The methyl group at the para position further enhances the compound's stability and may influence its interaction with biological targets.

Recent advancements in synthetic chemistry have enabled the efficient synthesis of 3-(diethylsulfamoyl)-4-methylbenzoic acid through various routes. One notable approach involves the coupling of diethylthiourea with a substituted benzoic acid derivative under mild conditions. This method not only ensures high yields but also allows for precise control over the substitution pattern on the aromatic ring. The compound's synthesis has been optimized to minimize environmental impact, aligning with current green chemistry principles.

In terms of applications, 3-(diethylsulfamoyl)-4-methylbenzoic acid has shown promise in several areas. In pharmacology, it has been investigated as a lead compound for developing novel therapeutic agents targeting various diseases, including cancer and inflammatory disorders. Its ability to inhibit key enzymes involved in disease progression makes it a valuable candidate for further preclinical studies. Additionally, this compound has potential applications in materials science, particularly in the development of advanced polymers and coatings due to its unique structural properties.

Recent research has also explored the biodegradation pathways of 3-(diethylsulfamoyl)-4-methylbenzoic acid, providing insights into its environmental fate. Studies indicate that under aerobic conditions, the compound undergoes microbial degradation via hydrolysis and oxidation mechanisms, leading to the formation of less complex intermediates. These findings are critical for assessing the environmental impact of this compound and ensuring its safe use in industrial and pharmaceutical applications.

The molecular structure of 3-(diethylsulfamoyl)-4-methylbenzoic acid is highly amenable to further functionalization, enabling chemists to tailor its properties for specific applications. For instance, substitution at different positions on the aromatic ring can modulate its electronic properties, solubility, and reactivity. Such modifications have been exploited in recent studies to develop derivatives with enhanced biological activity or improved material properties.

In conclusion, 3-(diethylsulfamoyl)-4-methylbenzoic acid (CAS No. 313259-91-5) is a multifaceted compound with significant potential across various scientific domains. Its unique structure, coupled with recent advancements in synthesis and application studies, positions it as a key player in future research and development efforts.

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