CAS 99841-32-4

4-Isothiocyanato-N-(2-methylpropyl)benzenesulfonamide

Description:

4-Isothiocyanato-N-(2-methylpropyl)benzenesulfonamide, with the CAS number 99841-32-4, is a chemical compound characterized by the presence of both isothiocyanate and sulfonamide functional groups. This compound typically exhibits a solid state at room temperature and is soluble in polar organic solvents. The isothiocyanate group (-N=C=S) is known for its reactivity, particularly in forming thioureas and other derivatives, making this compound potentially useful in various synthetic applications. The sulfonamide moiety contributes to its stability and may enhance its biological activity, as sulfonamides are often associated with antimicrobial properties. The presence of the 2-methylpropyl substituent can influence the compound's lipophilicity and overall reactivity. In terms of safety, isothiocyanates can be irritants, and appropriate handling precautions should be taken. Overall, this compound may find applications in medicinal chemistry, agrochemicals, or as a building block in organic synthesis due to its unique functional groups and structural features.

Formula: C₁₁H₁₄N₂O₂S₂

InChI: InChI=1S/C11H14N2O2S2/c1-9(2)7-13-17(14,15)11-5-3-10(4-6-11)12-8-16/h3-6,9,13H,7H2,1-2H3

InChI key: InChIKey=XFFZGUCGVLVLAF-UHFFFAOYSA-N

SMILES: S(NCC(C)C)(=O)(=O)C1=CC=C(N=C=S)C=C1

Synonyms:

• Benzenesulfonamide, 4-isothiocyanato-N-(2-methylpropyl)-
• 4-Isothiocyanato-N-(2-methylpropyl)benzenesulfonamide
• Isothiocyanic acid, p-(isobutylsulfamoyl)phenyl ester