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Parecoxib Sodium Impurity 22

CAT: 1299-RM-P186032-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P186032-01Size:10 mg
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CAS Number
1709956-89-7
Synonyms
N- ((3- (5-methyl-3-phenylisoxazol-4-yl) phenyl) sulfonyl) propionamide
Molecular Formula
C19H18N2O4S
Molecular Weight
370.42
Target Alternative Name
Parecoxib
Product Name Synonym
N- ((3- (5-methyl-3-phenylisoxazol-4-yl) phenyl) sulfonyl) propionamide

Chemical Information

N-((3-(5-Methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)propionamide (Palbociclib Impurity)
CAS Number1709956-89-7
PubChem CID141392882
IUPAC NameN-[3-(5-methyl-3-phenyl-1,2-oxazol-4-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(=C1)C2=C(ON=C2C3=CC=CC=C3)C
InChI
InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-7-10-15(12-16)18-13(2)25-20-19(18)14-8-5-4-6-9-14/h4-12H,3H2,1-2H3,(H,21,22)
InChIKey
LBJQZHNREKXOHS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-((3-(5-Methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)propionamide (Palbociclib Impurity)
CAS: 1709956-89-7
CID: 141392882
Formula: C19H18N2O4S
MW: 370.4
Interactive 3D Structure
Loading 3D structure...
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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