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Parecoxib Sodium Impurity 35

CAT: 1299-RM-P186044-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P186044-01Size:10 mg
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CAS Number
2251048-76-5
Synonyms
N, N'- (4,4'- (5-methylisoxazole-3,4-diyl) bis (4,1-phenylenesulfonyl) ) dipropionamide
Molecular Formula
C22H23N3O7S2
Molecular Weight
505.56
Target Alternative Name
Parecoxib
Product Name Synonym
N, N'- (4,4'- (5-methylisoxazole-3,4-diyl) bis (4,1-phenylenesulfonyl) ) dipropionamide

Chemical Information

Parecoxib Sodium Impurity 35
CAS Number2251048-76-5
PubChem CID176480758
IUPAC NameN-[4-[5-methyl-3-[4-(propanoylsulfamoyl)phenyl]-1,2-oxazol-4-yl]phenyl]sulfonylpropanamide
Molecular FormulaC22H23N3O7S2
Molecular Weight505.6
XLogP2.5
Topological Polar Surface Area169
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity927
SMILES
CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=C(C=C3)S(=O)(=O)NC(=O)CC)C
InChI
InChI=1S/C22H23N3O7S2/c1-4-19(26)24-33(28,29)17-10-6-15(7-11-17)21-14(3)32-23-22(21)16-8-12-18(13-9-16)34(30,31)25-20(27)5-2/h6-13H,4-5H2,1-3H3,(H,24,26)(H,25,27)
InChIKey
SLONCAFHPYJWOO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Parecoxib Sodium Impurity 35
CAS: 2251048-76-5
CID: 176480758
Formula: C22H23N3O7S2
MW: 505.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.6
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass505.09774243
Monoisotopic Mass505.09774243
Topological Polar Surface Area169 Ų
Heavy Atom Count34
Formal Charge0
Complexity927
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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