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Parecoxib Sodium Impurity 90

CAT: 1299-RM-P186090-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P186090-01Size:10 mg
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CAS Number
2304623-38-7
Synonyms
N- ((2- (5-methyl-4-phenylisoxazol-3-yl) phenyl) sulfonyl) propionamide
Molecular Formula
C19H18N2O4S
Molecular Weight
370.42
Target Alternative Name
Parecoxib Sodium
Product Name Synonym
N- ((2- (5-methyl-4-phenylisoxazol-3-yl) phenyl) sulfonyl) propionamide

Chemical Information

N-((2-(5-methyl-4-phenylisoxazol-3-yl)phenyl)sulfonyl)propionamide
CAS Number2304623-38-7
PubChem CID168010566
IUPAC NameN-[2-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylpropanamide
Molecular FormulaC19H18N2O4S
Molecular Weight370.4
XLogP3.3
Topological Polar Surface Area97.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity583
SMILES
CCC(=O)NS(=O)(=O)C1=CC=CC=C1C2=NOC(=C2C3=CC=CC=C3)C
InChI
InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-12-8-7-11-15(16)19-18(13(2)25-20-19)14-9-5-4-6-10-14/h4-12H,3H2,1-2H3,(H,21,22)
InChIKey
WRRVLNBXBXDVFT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-((2-(5-methyl-4-phenylisoxazol-3-yl)phenyl)sulfonyl)propionamide
CAS: 2304623-38-7
CID: 168010566
Formula: C19H18N2O4S
MW: 370.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.4
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass370.09872823
Monoisotopic Mass370.09872823
Topological Polar Surface Area97.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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