structure of 3-Azepan-1-yl-4-(methylsulphonyl)aniline

3-Azepan-1-yl-4-(methylsulphonyl)aniline

CAS No.: 1000018-38-1
M. Wt: 268.375
M. Fa: C13H20N2O2S
InChI Key: ABWKOIXHQDAFHG-UHFFFAOYSA-N

Names and Identifiers of 1000018-38-1

CAS Number

1000018-38-1

MDL Number

MFCD09750907

IUPAC Name

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

InChI

InChI=1S/C13H20N2O2S/c1-18(16,17)13-7-6-11(14)10-12(13)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3

InChIKey

ABWKOIXHQDAFHG-UHFFFAOYSA-N

Canonical SMILES

CS(=O)(=O)C1=C(C=C(C=C1)N)N2CCCCCC2

UNSPSC Code

12352100

Physical and chemical properties of 1000018-38-1

Boiling Point

507.3±50.0 °C at 760 mmHg

Density

1.2±0.1 g/cm3

Exact Mass

268.124542

Flash Point

260.6±30.1 °C

Index of Refraction

1.571

LogP

1.21

Molecular Formula

C13H20N2O2S

Molecular Weight

268.375

Vapour Pressure

0.0±1.3 mmHg at 25°C

Safety Information of 1000018-38-1

Pictograms

Signal Word

 Warning

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

Applications of 1000018-38-1

3-Azepan-1-yl-4-(methylsulphonyl)aniline has potential applications in various fields:

  • Pharmaceutical Development: Due to its biological activity, it may serve as a lead compound for developing new drugs targeting infections or inflammation.
  • Chemical Research: The compound's unique structure makes it a valuable subject for studies in organic chemistry and materials science.
  • Agricultural Chemistry: Its potential antimicrobial properties could be explored for use in agricultural applications to protect crops from pathogens.

Interaction Studies of 1000018-38-1

Interaction studies involving 3-Azepan-1-yl-4-(methylsulphonyl)aniline focus on its binding affinity with biological targets such as enzymes or receptors. These studies are crucial for understanding its pharmacodynamics and potential therapeutic uses. Techniques such as molecular docking simulations and binding assays are often employed to evaluate these interactions.

Preliminary data suggest that the compound may interact with specific enzymes involved in metabolic pathways, which could influence its efficacy as a therapeutic agent.

Biological Activity of 1000018-38-1

Research indicates that compounds similar to 3-Azepan-1-yl-4-(methylsulphonyl)aniline exhibit various biological activities, including:

  • Antimicrobial Properties: Some studies suggest that derivatives of this compound may possess antimicrobial activity against certain pathogens.
  • Anti-inflammatory Effects: Compounds with similar structures are often investigated for their potential anti-inflammatory effects, making them candidates for therapeutic applications in inflammatory diseases.
  • Cytotoxicity: Preliminary studies have indicated that certain analogs may exhibit cytotoxic effects against cancer cell lines, warranting further investigation into their mechanisms of action.