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Aprocitentan

CAT: 0127-BUP15302-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15302-05Size:100 mg
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CAS Number
1103522-45-7
Synonyms
ACT-132577
Purity
=95%
Smiles
NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1

Chemical Information

Aprocitentan

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

CAS Number1103522-45-7
PubChem CID25099191
IUPAC Name5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
Molecular FormulaC16H14Br2N6O4S
Molecular Weight546.2
XLogP2.4
Topological Polar Surface Area151
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity597
SMILES
C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br
InChI
InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)
InChIKey
DKULOVKANLVDEA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aprocitentan
CAS: 1103522-45-7
CID: 25099191
Formula: C16H14Br2N6O4S
MW: 546.2
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight546.2
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass545.91435
Monoisotopic Mass543.91640
Topological Polar Surface Area151 Ų
Heavy Atom Count29
Formal Charge0
Complexity597
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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