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Macitentan 50mg

CAT: 0628-A11492-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A11492-50Size:50 mg
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CAS Number
441798-33-0

Chemical Information

Macitentan

Macitentan is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl and propyl groups. An orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an antihypertensive agent, an endothelin receptor antagonist and an orphan drug. It is an aromatic ether, a ring assembly, an organobromine compound, a member of pyrimidines and a member of sulfamides. It is functionally related to an ethylene glycol and an ACT-132577.

CAS Number441798-33-0
PubChem CID16004692
IUPAC Name5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
Molecular FormulaC19H20Br2N6O4S
Molecular Weight588.3
XLogP3.7
Topological Polar Surface Area137
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count32
Formal Charge0
Complexity642
SMILES
CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)
InChIKey
JGCMEBMXRHSZKX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Macitentan
CAS: 441798-33-0
CID: 16004692
Formula: C19H20Br2N6O4S
MW: 588.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight588.3
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass587.96130
Monoisotopic Mass585.96335
Topological Polar Surface Area137 Ų
Heavy Atom Count32
Formal Charge0
Complexity642
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

Related Products

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Alternative Products

CatalogName
T2561-01Macitentan

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