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1189732-52-2 molecular structure
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N-{4-[(pyridin-2-yl)sulfamoyl](2H4)phenyl}acetamide

ChemBase ID: 159468
Molecular Formular: C13H13N3O3S
Molecular Mass: 291.32562
Monoisotopic Mass: 291.06776229
SMILES and InChIs

SMILES:
c1cccc(n1)NS(=O)(=O)c1ccc(cc1)NC(=O)C
Canonical SMILES:
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
InChI:
InChI=1S/C13H13N3O3S/c1-10(17)15-11-5-7-12(8-6-11)20(18,19)16-13-4-2-3-9-14-13/h2-9H,1H3,(H,14,16)(H,15,17)
InChIKey:
CYLYVXPHAQLXFG-UHFFFAOYSA-N

Cite this record

CBID:159468 http://www.chembase.cn/molecule-159468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{4-[(pyridin-2-yl)sulfamoyl](2H4)phenyl}acetamide
IUPAC Traditional name
N-{4-[(pyridin-2-yl)sulfamoyl](2H4)phenyl}acetamide
Synonyms
N-[4-[(2-Pyridinylamino)sulfonyl]phenyl-d4]acetamide
4’-(2-Pyridylsulfamoyl)acetanilide-d5
N4-Acetylsulfapyridine-d4
N-Acetyl Sulfapyridine-d4 (Major)
CAS Number
1189732-52-2
PubChem SID
162253603
PubChem CID
46780055

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A187912 external link Add to cart
PubChem 46780055 external link
Data Source Data ID Price
TRC
A187912 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780055 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0117636  H Acceptors
H Donor LogD (pH = 5.5) 1.0626326 
LogD (pH = 7.4) 0.6444605  Log P 1.0754066 
Molar Refractivity 75.9098 cm3 Polarizability 29.233307 Å3
Polar Surface Area 88.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
208-210°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A187912 external link
A major active labelled metabolite related to the adverse effects of Sulfasalazine in human serum.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Stenson, W., et al.: J. Clin. Invest., 69, 494 (1982)
  • • Bissonnette, E., et al.: J. Immunol., 156, 218 (1982)
  • • Hirohata, S., et al.: J. Neurol. Sci., 67, 115 (1982)
  • • Pullar, T., et al.: Br. Med. J., 290, 1535 (1982)
  • • Ireland, A., et al.: Clin. Sci., 78,
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PATENTS

PATENTS

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INTERNET

INTERNET

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