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Palbociclib impurity 49

CAT: 0804-HY-Z6406-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Z6406-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Palbociclib impurity 49 is an impurity of Palbociclib.
CAS Number
198470-82-5
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
99.97
Smiles
CC(C)C(NS(=O)(C1=CC=C(C2=C(C)ON=C2C3=CC=CC=C3)C=C1)=O)=O
Molecular Formula
C20H20N2O4S
Molecular Weight
384.45
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

N-((4-(5-Methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)isobutyramide
CAS Number198470-82-5
PubChem CID22643584
IUPAC Name2-methyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
Molecular FormulaC20H20N2O4S
Molecular Weight384.5
XLogP3.8
Topological Polar Surface Area97.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity602
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)NC(=O)C(C)C
InChI
InChI=1S/C20H20N2O4S/c1-13(2)20(23)22-27(24,25)17-11-9-15(10-12-17)18-14(3)26-21-19(18)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,22,23)
InChIKey
SHEZNOJEXCHKRT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-((4-(5-Methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)isobutyramide
CAS: 198470-82-5
CID: 22643584
Formula: C20H20N2O4S
MW: 384.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.5
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass384.11437830
Monoisotopic Mass384.11437830
Topological Polar Surface Area97.7 Ų
Heavy Atom Count27
Formal Charge0
Complexity602
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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