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112006-75-4 molecular structure
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N,N-dimethyl-2-sulfamoylpyridine-3-carboxamide

ChemBase ID: 90020
Molecular Formular: C8H11N3O3S
Molecular Mass: 229.25624
Monoisotopic Mass: 229.05211223
SMILES and InChIs

SMILES:
N(C(=O)c1cccnc1S(=O)(=O)N)(C)C
Canonical SMILES:
CN(C(=O)c1cccnc1S(=O)(=O)N)C
InChI:
InChI=1S/C8H11N3O3S/c1-11(2)8(12)6-4-3-5-10-7(6)15(9,13)14/h3-5H,1-2H3,(H2,9,13,14)
InChIKey:
WYFKZPLSYVJLRB-UHFFFAOYSA-N

Cite this record

CBID:90020 http://www.chembase.cn/molecule-90020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dimethyl-2-sulfamoylpyridine-3-carboxamide
IUPAC Traditional name
N,N-dimethyl-2-sulfamoylpyridine-3-carboxamide
Synonyms
2-(aminosulfonyl)-N,N-dimethylnicotinamide
N,N-Dimethyl-2-sulphamoylpyridine-3-carboxamide
2-(Aminosulphonyl)-3-(dimethylcarbamoyl)pyridine
N,N-Dimethyl-2-sulphamoylnicotinamide
CAS Number
112006-75-4
MDL Number
MFCD03265507
PubChem SID
162076875
PubChem CID
14346876

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14346876 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.272679  H Acceptors
H Donor LogD (pH = 5.5) -0.74659467 
LogD (pH = 7.4) -0.7939948  Log P -0.7459459 
Molar Refractivity 55.2443 cm3 Polarizability 21.357025 Å3
Polar Surface Area 93.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.342 expand Show data source
Storage Warning
Irritant 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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