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Macitentan Impurity 30

CAT: 1299-RM-M010330-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M010330-03Size:50 mg
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CAS Number
2443747-63-3
Synonyms
Sulfamide, N-[5- (4-bromophenyl) -6-[2-[ (5-chloro-2-pyrimidinyl) oxy] ethoxy]-4-pyrimidinyl]-N′-propyl-
Molecular Formula
C19H20BrClN6O4S
Molecular Weight
543.82
Target Alternative Name
Macitentan
Product Name Synonym
Sulfamide, N-[5- (4-bromophenyl) -6-[2-[ (5-chloro-2-pyrimidinyl) oxy] ethoxy]-4-pyrimidinyl]-N′-propyl-

Chemical Information

N-[5-(4-Bromophenyl)-6-[2-[(5-chloro-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide
CAS Number2443747-63-3
PubChem CID78358426
IUPAC Name5-(4-bromophenyl)-6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
Molecular FormulaC19H20BrClN6O4S
Molecular Weight543.8
XLogP3.7
Topological Polar Surface Area137
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count32
Formal Charge0
Complexity644
SMILES
CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Cl)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H20BrClN6O4S/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
ZAECTGVKYBAJMM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[5-(4-Bromophenyl)-6-[2-[(5-chloro-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide
CAS: 2443747-63-3
CID: 78358426
Formula: C19H20BrClN6O4S
MW: 543.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.8
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass542.01386
Monoisotopic Mass542.01386
Topological Polar Surface Area137 Ų
Heavy Atom Count32
Formal Charge0
Complexity644
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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