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1111638-01-7 molecular structure
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1-(benzenesulfonyl)-5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 54486
Molecular Formular: C14H11BrN2O2S
Molecular Mass: 351.21834
Monoisotopic Mass: 349.9724606
SMILES and InChIs

SMILES:
c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)C)Br
Canonical SMILES:
Brc1cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)C
InChI:
InChI=1S/C14H11BrN2O2S/c1-10-7-11-8-12(15)9-16-14(11)17(10)20(18,19)13-5-3-2-4-6-13/h2-9H,1H3
InChIKey:
RTBZYOAMRPSNGO-UHFFFAOYSA-N

Cite this record

CBID:54486 http://www.chembase.cn/molecule-54486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzenesulfonyl)-5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
1-(benzenesulfonyl)-5-bromo-2-methylpyrrolo[2,3-b]pyridine
Synonyms
5-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
5-Bromo-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CAS Number
1111638-01-7
MDL Number
MFCD15529452
PubChem SID
162059249
PubChem CID
50987734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50987734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.119485  LogD (pH = 7.4) 3.1194854 
Log P 3.1194854  Molar Refractivity 80.733 cm3
Polarizability 32.230446 Å3 Polar Surface Area 51.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C14H11BrN2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001091 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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