structure of 1-Benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridine

1-Benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridine

CAS No.: 1001070-33-2
M. Wt: 337.192
M. Fa: C13H9BrN2O2S
InChI Key: DWNWTAKXBHBRBH-UHFFFAOYSA-N
Appearance: light yellow solid

Names and Identifiers of 1001070-33-2

CAS Number

1001070-33-2

MDL Number

MFCD08741546

IUPAC Name

1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine

InChI

InChI=1S/C13H9BrN2O2S/c14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12/h1-9H

InChIKey

DWNWTAKXBHBRBH-UHFFFAOYSA-N

Canonical SMILES

C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=CC(=CN=C32)Br

UNSPSC Code

12352100

Physical and chemical properties of 1001070-33-2

Boiling Point

493.6±48.0 °C at 760 mmHg

Density

1.6±0.1 g/cm3

Exact Mass

335.956818

Flash Point

252.3±29.6 °C

Index of Refraction

1.700

LogP

3.29

Molecular Formula

C13H9BrN2O2S

Molecular Weight

337.192

PSA

60.34000

Storage condition

Sealed in dry,Room Temperature

Vapour Pressure

0.0±1.3 mmHg at 25°C

Safety Information of 1001070-33-2

Pictograms

Signal Word

Warning

Safety Data Sheet

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

Applications of 1001070-33-2

The applications of 1-benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridine are diverse:

  • Pharmaceutical Development: As a scaffold for designing new anti-cancer drugs.
  • Chemical Research: Used in studies focused on kinase inhibition and other biological pathways.
  • Material Science: Potential applications in developing new materials due to its unique structural properties.

Interaction Studies of 1001070-33-2

Interaction studies involving 1-benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridine typically focus on its binding affinity to various biological targets such as kinases and metal complexes. These studies reveal its potential as an effective ligand in coordination chemistry and its ability to modulate biological pathways through enzyme inhibition. The interactions often involve hydrogen bonding and π-stacking due to the aromatic nature of the compound.

Biological Activity of 1001070-33-2

Research indicates that compounds similar to 1-benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridine exhibit significant biological activities, particularly as potential anti-cancer agents. For instance, derivatives have shown efficacy as inhibitors of various kinases involved in cancer progression. Specific studies have demonstrated that related compounds can serve as N-donor ligands for cytotoxic platinum complexes, enhancing their therapeutic potential against cancer cell lines with IC50 values significantly lower than those of standard treatments like cisplatin.

Physical sample testing spectrum (NMR) of 1001070-33-2

Physical sample testing spectrum (NMR) of 1001070-33-2

Retrosynthesis analysis of 1001070-33-2

  • Route#1

    Cas:98-09-9
    Cas:1001070-33-2
  • Route#2

    Cas:183208-35-7
    Cas:98-09-9
    Cas:1001070-33-2