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Sorafenib Tosylate

CAT: 1489-S5080-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1489-S5080-01Size:100 mg
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CAS Number
284461-73-0
Purity
≥99.0%

Chemical Information

Sorafenib

Sorafenib is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 4-chloro-3-trifluorophenyl group while the other is substituted by a phenyl group which, in turn, is substituted at the para position by a [2-(methylcarbamoyl)pyridin-4-yl]oxy group. It has a role as an anticoronaviral agent, a ferroptosis inducer, an antineoplastic agent, a tyrosine kinase inhibitor, an angiogenesis inhibitor and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of phenylureas, a pyridinecarboxamide, an aromatic ether, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.

CAS Number284461-73-0
PubChem CID216239
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
Molecular FormulaC21H16ClF3N4O3
Molecular Weight464.8
XLogP4.1
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity646
SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
InChIKey
MLDQJTXFUGDVEO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sorafenib
CAS: 284461-73-0
CID: 216239
Formula: C21H16ClF3N4O3
MW: 464.8
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight464.8
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass464.0863026
Monoisotopic Mass464.0863026
Topological Polar Surface Area92.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity646
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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