structure of 3-(1-Methylpiperazin-4-yl)-4-methylsulfonylaniline

3-(1-Methylpiperazin-4-yl)-4-methylsulfonylaniline

CAS No.: 1000018-41-6
M. Wt: 269.363
M. Fa: C12H19N3O2S
InChI Key: DOUDCOIBGXDQBS-UHFFFAOYSA-N

Names and Identifiers of 1000018-41-6

CAS Number

1000018-41-6

IUPAC Name

3-(4-methylpiperazin-1-yl)-4-methylsulfonylaniline

InChI

InChI=1S/C12H19N3O2S/c1-14-5-7-15(8-6-14)11-9-10(13)3-4-12(11)18(2,16)17/h3-4,9H,5-8,13H2,1-2H3

InChIKey

DOUDCOIBGXDQBS-UHFFFAOYSA-N

Canonical SMILES

CN1CCN(CC1)C2=C(C=CC(=C2)N)S(=O)(=O)C

Physical and chemical properties of 1000018-41-6

Acidity coefficient

7.63±0.42(Predicted)

Boiling Point

500.9±50.0 °C at 760 mmHg

Density

1.2±0.1 g/cm3

Exact Mass

269.119812

Flash Point

256.7±30.1 °C

Index of Refraction

1.585

LogP

-0.54

Molecular Formula

C12H19N3O2S

Molecular Weight

269.363

Vapour Pressure

0.0±1.3 mmHg at 25°C

Applications of 1000018-41-6

This compound finds applications primarily in:

  • Pharmaceutical Development: It serves as a lead compound in drug discovery, particularly for central nervous system disorders.
  • Biochemical Research: Utilized in proteomics research to study protein interactions and modifications.
  • Material Science: Potential use in developing novel materials due to its unique chemical properties.

Interaction Studies of 1000018-41-6

Interaction studies of 3-(1-Methylpiperazin-4-yl)-4-methylsulfonylaniline focus on its binding affinities with various biological targets. These studies often employ techniques such as:

  • Molecular Docking: To predict how the compound interacts with specific receptors or enzymes.
  • In Vitro Assays: To evaluate its efficacy and potency against biological targets related to neurotransmission and other physiological processes.

Biological Activity of 1000018-41-6

3-(1-Methylpiperazin-4-yl)-4-methylsulfonylaniline exhibits significant biological activity, particularly as a pharmacological agent. It has been studied for its potential effects on neurotransmitter systems and may have applications in treating psychiatric disorders. The presence of the piperazine moiety often correlates with enhanced binding affinity to various receptors, making it a candidate for drug development.