Parecoxib

C₁₉H₁₈N₂O₄SCAS 198470-84-7370.42 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₉H₁₈N₂O₄S
Molar mass: 370.42 g/mol
Exact mass: 370.0987 Da
logP: 4.37Crippen estimate
Polar surface area: 92.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 5

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child92.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P280, P318, P319, P405, P501

Identifiers

CAS number

198470-84-7

SMILES

CCC(O)=NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1

InChIKey

TZRHLKRLEZJVIJ-UHFFFAOYSA-N

InChI

InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-
N-[[4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]propanamide
SC 69124
Vorth-P
Valus-P
Xapit

Work with Parecoxib

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.

Parecoxib sodium198470-85-8Salt

Similar compounds

Valdecoxib181695-72-757 % similar 5-Methyl-3,4-diphenyl-isoxazole37928-17-952 % similar 5-Methyl-3-phenylisoxazole-4-carboxylic acid1136-45-442 % similar 2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one104777-39-138 % similar 5-Methyl-3-phenylisoxazole-4-carbonyl chloride16883-16-237 % similar Ethyl ((4-methylphenyl)sulphonyl)carbamate5577-13-934 % similar Sulfabenzamide127-71-933 % similar 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3919-76-433 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook