Macitentan Impurity 47

CAT: 1596-AR-M03742-03Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M03742-03Size:50 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2365406-87-5

Molecular Formula

C15H18BrClN4O3S

Molecular Weight

449.75

API Name

Macitentan

Chemical Information

N-[5-(4-Bromophenyl)-6-(2-chloroethoxy)-4-pyrimidinyl]-N'-propylsulfamide

CAS Number	2365406-87-5
PubChem CID	178343794
IUPAC Name	5-(4-bromophenyl)-6-(2-chloroethoxy)-N-(propylsulfamoyl)pyrimidin-4-amine
Molecular Formula	C15H18BrClN4O3S
Molecular Weight	449.8
XLogP	3.3
Topological Polar Surface Area	102
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Heavy Atom Count	25
Formal Charge	0
Complexity	486

SMILES

CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCCl)C2=CC=C(C=C2)Br

InChI

InChI=1S/C15H18BrClN4O3S/c1-2-8-20-25(22,23)21-14-13(11-3-5-12(16)6-4-11)15(19-10-18-14)24-9-7-17/h3-6,10,20H,2,7-9H2,1H3,(H,18,19,21)

InChIKey

UXSPTSSPTWFLBM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2365406-87-5

CID: 178343794

Formula: C15H18BrClN4O3S

MW: 449.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	449.8
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	447.99715
Monoisotopic Mass	447.99715
Topological Polar Surface Area	102 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	486
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