structure of [[(2-Cyanophenyl)sulfonyl](methyl)amino]acetic acid

[[(2-Cyanophenyl)sulfonyl](methyl)amino]acetic acid

CAS No.: 1000931-63-4
M. Wt: 254.26
M. Fa: C10H10N2O4S
InChI Key: LXMBCBUAKUOGNH-UHFFFAOYSA-N

Names and Identifiers of 1000931-63-4

CAS Number

1000931-63-4

MDL Number

MFCD09863308

IUPAC Name

2-[(2-cyanophenyl)sulfonyl-methylamino]acetic acid

InChI

InChI=1S/C10H10N2O4S/c1-12(7-10(13)14)17(15,16)9-5-3-2-4-8(9)6-11/h2-5H,7H2,1H3,(H,13,14)

InChIKey

LXMBCBUAKUOGNH-UHFFFAOYSA-N

Canonical SMILES

CN(CC(=O)O)S(=O)(=O)C1=CC=CC=C1C#N

UNSPSC Code

12352100

Physical and chemical properties of 1000931-63-4

Boiling Point

502.3±60.0 °C at 760 mmHg

Density

1.5±0.1 g/cm3

Exact Mass

254.036133

Flash Point

257.6±32.9 °C

H Bond Acceptors

5

H Bond Donors

1

Index of Refraction

1.617

LogP

1.03

Melting Point

140° C

Molecular Formula

C10H10N2O4S

Molecular Weight

254.26

Vapour Pressure

0.0±1.4 mmHg at 25°C

Safety Information of 1000931-63-4

Pictograms

Signal Word

 Warning

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

Applications of 1000931-63-4

The potential applications of **amino]acetic acid include:

  • Pharmaceutical Development: As a lead compound in drug design targeting various diseases, particularly cancer and bacterial infections.
  • Biochemical Research: Used as a tool in studying enzyme mechanisms and metabolic pathways due to its ability to interact with biological macromolecules.
  • Agricultural Chemistry: Potential use as a pesticide or herbicide due to its bioactive properties.

Interaction Studies of 1000931-63-4

Interaction studies are crucial for understanding how **amino]acetic acid interacts with biological targets. Techniques such as:

  • Molecular Docking: Predicts how the compound binds to specific proteins or enzymes, providing insights into its mechanism of action.
  • In Vitro Assays: Evaluates the biological activity against various cell lines to determine efficacy and safety profiles.
  • Quantitative Structure-Activity Relationship (QSAR): Models that correlate chemical structure with biological activity help predict the behavior of similar compounds.

Biological Activity of 1000931-63-4

Research indicates that compounds with similar structures often exhibit significant biological activities, including:

  • Antioxidant Properties: Compounds with aromatic rings and electron-withdrawing groups can scavenge free radicals, contributing to cellular protection against oxidative stress.
  • Anticancer Activity: Certain derivatives of sulfonamides have shown promise in inhibiting cancer cell proliferation through various mechanisms, including apoptosis induction and cell cycle arrest.
  • Antimicrobial Effects: The sulfonamide functional group is known for its antibacterial properties, particularly against certain strains of bacteria.