Palbociclib impurity 48

CAT: 0013-GTR19281201-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19281201-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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Description

Palbociclib impurity 48 is an impurity associated with Palbociclib.

CAS Number

198470-91-6

Smiles

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

Molecular Formula

C20H20N2O4S

Molecular Weight

384.45

Notes

For research use only.

Chemical Information

N-((4-(5-Methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)butyramide (Palbociclib Impurity)

CAS Number	198470-91-6
PubChem CID	10501495
IUPAC Name	N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylbutanamide
Molecular Formula	C20H20N2O4S
Molecular Weight	384.5
XLogP	3.6
Topological Polar Surface Area	97.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	27
Formal Charge	0
Complexity	590

SMILES

CCCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C

InChI

InChI=1S/C20H20N2O4S/c1-3-7-18(23)22-27(24,25)17-12-10-15(11-13-17)19-14(2)26-21-20(19)16-8-5-4-6-9-16/h4-6,8-13H,3,7H2,1-2H3,(H,22,23)

InChIKey

RERUNBZDXKYMQE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 198470-91-6

CID: 10501495

Formula: C20H20N2O4S

MW: 384.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	384.5
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	384.11437830
Monoisotopic Mass	384.11437830
Topological Polar Surface Area	97.7 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	590
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