5-Bromo-2-chloro-3-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine|1-(benzenesulfonyl)-5-bromo-2-chloro-3-iodopyrrolo[2,3-b]pyridine|1-(benzenesulfonyl)-5-bromo-2-chloro-3-iodo-1H-pyrrolo[2,3-b]py...

General Information

Structure

Molecular Formula

C₁₃H₇BrClIN₂O₂S

Molecular Mass

497.53335

Exact Mass

495.81448615

Charge

InChI

InChI=1S/C13H7BrClIN2O2S/c14-8-6-10-11(16)12(15)18(13(10)17-7-8)21(19,20)9-4-2-1-3-5-9/h1-7H

InChIKey

CNGCWEGRXPRLHD-UHFFFAOYSA-N

Canonic Smiles

Brc1cnc2c(c1)c(I)c(n2S(=O)(=O)c1ccccc1)Cl

Isomeric Smiles

c1(cnc2c(c1)c(c(n2S(=O)(=O)c1ccccc1)Cl)I)Br

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.167924

LogD (pH = 7.4)

4.167924

Log P

4.167924

Molar Refractivity

93.7517

Polarizability

37.855553

Polar Surface Area

51.96

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

5-Bromo-2-chloro-3-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine5-Bromo-2-chloro-3-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

IUPAC Traditional name

1-(benzenesulfonyl)-5-bromo-2-chloro-3-iodopyrrolo[2,3-b]pyridine

IUPAC name

1-(benzenesulfonyl)-5-bromo-2-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine

Names and Identifiers

Registration numbers

MDL Number

MFCD18803492

PubChem SID

162059341

PubChem CID

50988836

Registration numbers

Properties

Safety Information

TSCA Listed

false

Storage Warning

IRRITANT

MSDS Link

Download link

Product Information

Empirical Formula (Hill Notation)

C13H7BrClIN2O2S

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

ADE001123

Other Notes
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Product of Adesis

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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