Palbociclib impurity 49

CAT: 0013-GTR19280783-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19280783-01Size:10 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 associated with Palbociclib.

CAS Number

198470-82-5

Smiles

O=C (NS (=O) (=O) C1=CC=C (C=C1) C=2C (=NOC2C) C=3C=CC=CC3) C (C) C

Molecular Formula

C20H20N2O4S

Molecular Weight

384.45

Notes

For research use only.

Chemical Information

N-((4-(5-Methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)isobutyramide

CAS Number	198470-82-5
PubChem CID	22643584
IUPAC Name	2-methyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
Molecular Formula	C20H20N2O4S
Molecular Weight	384.5
XLogP	3.8
Topological Polar Surface Area	97.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	27
Formal Charge	0
Complexity	602

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

CAS: 198470-82-5

CID: 22643584

Formula: C20H20N2O4S

MW: 384.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	384.5
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	384.11437830
Monoisotopic Mass	384.11437830
Topological Polar Surface Area	97.7 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	602
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes