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Macitentan Impurity 12

CAT: 1299-RM-M010312-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M010312-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2089065-77-8
Synonyms
O-Desbromo-pyrimidinyl O-[6-N- (N'-propyl) sulfamido-5- (4-bromophenyl) pyrimidin-4-yl] macitentan
Molecular Formula
C28H32Br2N8O6S2
Molecular Weight
800.54
Target Alternative Name
Macitentan
Product Name Synonym
O-Desbromo-pyrimidinyl O-[6-N- (N'-propyl) sulfamido-5- (4-bromophenyl) pyrimidin-4-yl] macitentan

Chemical Information

O-Desbromo-pyrimidinyl O-[6-N-(N'-propyl)sulfamido-5-(4-bromophenyl)pyrimidin-4-yl] Macitentan
CAS Number2089065-77-8
PubChem CID142312698
IUPAC Name5-(4-bromophenyl)-6-[2-[5-(4-bromophenyl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
Molecular FormulaC28H32Br2N8O6S2
Molecular Weight800.5
XLogP5.3
Topological Polar Surface Area203
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Heavy Atom Count46
Formal Charge0
Complexity1020
SMILES
CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=NC(=C2C3=CC=C(C=C3)Br)NS(=O)(=O)NCCC)C4=CC=C(C=C4)Br
InChI
InChI=1S/C28H32Br2N8O6S2/c1-3-13-35-45(39,40)37-25-23(19-5-9-21(29)10-6-19)27(33-17-31-25)43-15-16-44-28-24(20-7-11-22(30)12-8-20)26(32-18-34-28)38-46(41,42)36-14-4-2/h5-12,17-18,35-36H,3-4,13-16H2,1-2H3,(H,31,33,37)(H,32,34,38)
InChIKey
AHHRKAUBXBVVDS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of O-Desbromo-pyrimidinyl O-[6-N-(N'-propyl)sulfamido-5-(4-bromophenyl)pyrimidin-4-yl] Macitentan
CAS: 2089065-77-8
CID: 142312698
Formula: C28H32Br2N8O6S2
MW: 800.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight800.5
XLogP35.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Exact Mass800.02325
Monoisotopic Mass798.02530
Topological Polar Surface Area203 Ų
Heavy Atom Count46
Formal Charge0
Complexity1020
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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