Macitentan Impurity 31

CAT: 1299-RM-M010331-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M010331-01Size:10 mg

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CAS Number

556796-88-4

Synonyms

N- (5- (4-bromophenyl) -6- (2- ((5-bromopyrimidin-2-yl) oxy) ethoxy) pyrimidin-4-yl) methanesulfonamide

Molecular Formula

C17H15Br2N5O4S

Molecular Weight

545.21

Target Alternative Name

Macitentan

Product Name Synonym

N- (5- (4-bromophenyl) -6- (2- ((5-bromopyrimidin-2-yl) oxy) ethoxy) pyrimidin-4-yl) methanesulfonamide

Chemical Information

Macitentan IMpurity

CAS Number	556796-88-4
PubChem CID	10196441
IUPAC Name	N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]methanesulfonamide
Molecular Formula	C17H15Br2N5O4S
Molecular Weight	545.2
XLogP	3.1
Topological Polar Surface Area	125
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Heavy Atom Count	29
Formal Charge	0
Complexity	595

SMILES

CS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br

InChI

InChI=1S/C17H15Br2N5O4S/c1-29(25,26)24-15-14(11-2-4-12(18)5-3-11)16(23-10-22-15)27-6-7-28-17-20-8-13(19)9-21-17/h2-5,8-10H,6-7H2,1H3,(H,22,23,24)

InChIKey

YBZPGENLNBOPON-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 556796-88-4

CID: 10196441

Formula: C17H15Br2N5O4S

MW: 545.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	545.2
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	544.91910
Monoisotopic Mass	542.92115
Topological Polar Surface Area	125 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	595
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes