structure of 4-[(Tert-butylamino)sulfonyl]benzoic acid

4-[(Tert-butylamino)sulfonyl]benzoic acid

CAS No.: 99987-05-0
M. Wt: 257.30600
M. Fa: C11H15NO4S
InChI Key: KLTFWNOBVBGGCG-UHFFFAOYSA-N
Appearance: Off white solid

Names and Identifiers of 99987-05-0

CAS Number

99987-05-0

MDL Number

MFCD03001320

IUPAC Name

4-(tert-butylsulfamoyl)benzoic acid

InChI

InChI=1S/C11H15NO4S/c1-11(2,3)12-17(15,16)9-6-4-8(5-7-9)10(13)14/h4-7,12H,1-3H3,(H,13,14)

InChIKey

KLTFWNOBVBGGCG-UHFFFAOYSA-N

Canonical SMILES

CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C(=O)O

UNSPSC Code

12352100

Physical and chemical properties of 99987-05-0

Acidity coefficient

3.55±0.10(Predicted)

Boiling Point

415.4ºC at 760 mmHg

Density

1.273g/cm3

Exact Mass

257.07200

Flash Point

205ºC

Index of Refraction

1.546

LogP

2.93330

Melting Point

182-183 °C(Solv: water (7732-18-5); ethanol (64-17-5)(10:1))

Molecular Formula

C11H15NO4S

Molecular Weight

257.30600

PSA

91.85000

Storage condition

Sealed in dry,Room Temperature

Safety Information of 99987-05-0

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 99987-05-0

4-[(Tert-butylamino)sulfonyl]benzoic acid has several applications:

  • Pharmaceutical Research: Used as a building block in drug synthesis and development.
  • Biochemical Studies: Serves as a reagent in various biochemical assays and experiments.
  • Material Science: Potentially utilized in the development of new materials due to its unique chemical properties.

Interaction Studies of 99987-05-0

Interaction studies involving 4-[(Tert-butylamino)sulfonyl]benzoic acid focus on its binding affinity with biological targets:

  • Protein Binding: Investigations into how this compound interacts with specific proteins can reveal its mechanism of action.
  • Enzyme Inhibition: Studies may explore whether it acts as an inhibitor for certain enzymes related to disease pathways.

These studies are crucial for understanding the pharmacodynamics and pharmacokinetics of this compound.

Biological Activity of 99987-05-0

Research indicates that 4-[(Tert-butylamino)sulfonyl]benzoic acid exhibits various biological activities, including:

  • Antimicrobial Properties: Some studies suggest that compounds with sulfonamide groups can display antibacterial activity.
  • Anti-inflammatory Effects: Due to its structural similarity to non-steroidal anti-inflammatory drugs, it may possess anti-inflammatory properties.
  • Potential as a Drug Candidate: Its unique structure allows for exploration in drug development, particularly in targeting specific biological pathways.

Physical sample testing spectrum (NMR) of 99987-05-0

Physical sample testing spectrum (NMR) of 99987-05-0

Retrosynthesis analysis of 99987-05-0

  • Route#1

    Cas:2849-81-2
    Cas:99987-05-0