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Sorafenib Impurity 32-D3

CAT: 1299-RM-S180659-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-S180659-01Size:10 mg
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CAS Number
1333386-16-5
Synonyms
4- (4- (3- (4-chloro-3- (trifluoromethyl) phenyl) ureido) phenoxy) -2- ((methyl-d3) carbamoyl) pyridine 1-oxide
Molecular Formula
C21H13D3ClF3N4O4
Molecular Weight
483.85
Target Alternative Name
Sorafenib
Product Name Synonym
4- (4- (3- (4-chloro-3- (trifluoromethyl) phenyl) ureido) phenoxy) -2- ((methyl-d3) carbamoyl) pyridine 1-oxide

Chemical Information

Sorafenib-N-oxide
CAS Number1333386-16-5
PubChem CID53389704
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-oxido-N-(trideuteriomethyl)pyridin-1-ium-2-carboxamide
Molecular FormulaC21H16ClF3N4O4
Molecular Weight483.8
XLogP3.6
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity678
SMILES
[2H]C([2H])([2H])NC(=O)C1=[N+](C=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)[O-]
InChI
InChI=1S/C21H16ClF3N4O4/c1-26-19(30)18-11-15(8-9-29(18)32)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,27,28,31)/i1D3
InChIKey
BQAZCCVUZDIZDC-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of Sorafenib-N-oxide
CAS: 1333386-16-5
CID: 53389704
Formula: C21H16ClF3N4O4
MW: 483.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.8
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass483.1000474
Monoisotopic Mass483.1000474
Topological Polar Surface Area105 Ų
Heavy Atom Count33
Formal Charge0
Complexity678
Isotope Atom Count3
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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