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Parecoxib Impurity

CAT: 1596-AR-P01197-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P01197-06Size:250 Units
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CAS Number
198470-92-7
Synonyms
N- ((4- (5-methyl-3-phenylisoxazol-4-yl) phenyl) sulfonyl) butyramide, sodium salt; Sodium Butyryl ((4- (5-methyl-3-phenylisoxazol-4-yl) phenyl) sulfonyl) amide; Parecoxib Impurity
Molecular Formula
C20H19N2O4S. Na
Molecular Weight
383.45 22.99
API Name
Parecoxib

Chemical Information

N-[[4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-butanamide Sodium Salt
CAS Number198470-92-7
PubChem CID23669757
IUPAC Namesodium butanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide
Molecular FormulaC20H19N2NaO4S
Molecular Weight406.4
Topological Polar Surface Area86.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity596
SMILES
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C.[Na+]
InChI
InChI=1S/C20H20N2O4S.Na/c1-3-7-18(23)22-27(24,25)17-12-10-15(11-13-17)19-14(2)26-21-20(19)16-8-5-4-6-9-16;/h4-6,8-13H,3,7H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKey
PUISERDKPKYJAH-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of N-[[4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-butanamide Sodium Salt
CAS: 198470-92-7
CID: 23669757
Formula: C20H19N2NaO4S
MW: 406.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass406.09632255
Monoisotopic Mass406.09632255
Topological Polar Surface Area86.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity596
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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