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889939-26-8 molecular structure
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1-(benzenesulfonyl)-4-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 293340
Molecular Formular: C13H8BrIN2O2S
Molecular Mass: 463.08829
Monoisotopic Mass: 461.85345851
SMILES and InChIs

SMILES:
Ic1n(S(=O)(=O)c2ccccc2)c2c(c1)c(ccn2)Br
Canonical SMILES:
Brc1ccnc2c1cc(n2S(=O)(=O)c1ccccc1)I
InChI:
InChI=1S/C13H8BrIN2O2S/c14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-8H
InChIKey:
JVCKOYFZXMUSEY-UHFFFAOYSA-N

Cite this record

CBID:293340 http://www.chembase.cn/molecule-293340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzenesulfonyl)-4-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine
Synonyms
4-Bromo-2-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CAS Number
889939-26-8
MDL Number
MFCD08443802
PubChem SID
180678871
PubChem CID
46907955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD25855 Please log in.
Data Source Data ID
PubChem 46907955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1303334  LogD (pH = 7.4) 4.1303334 
Log P 4.1303334  Molar Refractivity 87.2447 cm3
Polarizability 35.88101 Å3 Polar Surface Area 51.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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