Parecoxib sodium

C19H17N2NaO4SCAS 198470-85-8392.40 g/mol

Open in Covalent MOL file
ON−SOOONNa+

Properties

Molecular formula
C19H17N2NaO4S
Molar mass
392.40 g/mol
Exact mass
392.0807 Da
logP
3.99Crippen estimate
Polar surface area
92.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
198470-85-8
SMILES
CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(C)onc2-c2ccccc2)cc1.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

5 names
  • Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-, sodium salt (1:1)
  • Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-, sodium salt
  • SC 69124A
  • Dynastat
  • Rayzon

Work with Parecoxib sodium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Parecoxib198470-84-7Free acid

Similar compounds

Valdecoxib181695-72-755 % similar 5-Methyl-3,4-diphenyl-isoxazole37928-17-950 % similar 2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one104777-39-139 % similar 5-Methyl-3-phenylisoxazole-4-carboxylic acid1136-45-438 % similar 5-Methyl-3-phenylisoxazole-4-carbonyl chloride16883-16-238 % similar Sodium sulfacetamide127-56-034 % similar Sulfacetamide sodium6209-17-233 % similar Sodium sulfamethoxazole4563-84-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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