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54864-87-8 molecular structure
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6-chloro-N,N-diethylpyridine-3-sulfonamide

ChemBase ID: 232115
Molecular Formular: C9H13ClN2O2S
Molecular Mass: 248.72972
Monoisotopic Mass: 248.03862635
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cnc(cc1)Cl)N(CC)CC
Canonical SMILES:
CCN(S(=O)(=O)c1ccc(nc1)Cl)CC
InChI:
InChI=1S/C9H13ClN2O2S/c1-3-12(4-2)15(13,14)8-5-6-9(10)11-7-8/h5-7H,3-4H2,1-2H3
InChIKey:
OHBWIMRJRWBVEZ-UHFFFAOYSA-N

Cite this record

CBID:232115 http://www.chembase.cn/molecule-232115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-N,N-diethylpyridine-3-sulfonamide
IUPAC Traditional name
6-chloro-N,N-diethylpyridine-3-sulfonamide
Synonyms
6-Chloro-pyridine-3-sulfonic acid diethylamide
CAS Number
54864-87-8
MDL Number
MFCD03504890
PubChem SID
164288025
PubChem CID
2433226

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06269 external link Add to cart Please log in.
Data Source Data ID
PubChem 2433226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.346794  LogD (pH = 7.4) 1.346794 
Log P 1.346794  Molar Refractivity 61.2157 cm3
Polarizability 24.077312 Å3 Polar Surface Area 50.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
82 - 84°C expand Show data source
Hydrophobicity(logP)
1.79 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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