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Macitentan Impurity 23

CAT: 1299-RM-M010323-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M010323-03Size:50 mg
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CAS Number
556797-16-1
Synonyms
N- (5- (4-bromophenyl) -6- (2- ((5-bromopyrimidin-2-yl) oxy) ethoxy) pyrimidin-4-yl) butane-1-sulfonamide
Molecular Formula
C20H21Br2N5O4S
Molecular Weight
587.29
Target Alternative Name
Macitentan
Product Name Synonym
N- (5- (4-bromophenyl) -6- (2- ((5-bromopyrimidin-2-yl) oxy) ethoxy) pyrimidin-4-yl) butane-1-sulfonamide

Chemical Information

N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]butane-1-sulfonamide
CAS Number556797-16-1
PubChem CID71449713
IUPAC NameN-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]butane-1-sulfonamide
Molecular FormulaC20H21Br2N5O4S
Molecular Weight587.3
XLogP4.3
Topological Polar Surface Area125
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count32
Formal Charge0
Complexity640
SMILES
CCCCS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H21Br2N5O4S/c1-2-3-10-32(28,29)27-18-17(14-4-6-15(21)7-5-14)19(26-13-25-18)30-8-9-31-20-23-11-16(22)12-24-20/h4-7,11-13H,2-3,8-10H2,1H3,(H,25,26,27)
InChIKey
OZBDTKLWBSATSN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]butane-1-sulfonamide
CAS: 556797-16-1
CID: 71449713
Formula: C20H21Br2N5O4S
MW: 587.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight587.3
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass586.96605
Monoisotopic Mass584.96810
Topological Polar Surface Area125 Ų
Heavy Atom Count32
Formal Charge0
Complexity640
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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