Macitentan Impurity 22

CAT: 1596-AR-M03724-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M03724-02Size:25 Units

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CAS Number

441797-83-7

Synonyms

Sulfamide, Â N-â€‹[5-â€‹ (4-â€‹bromophenyl) â€‹-â€‹6-â€‹chloro-â€‹4-â€‹pyrimidinyl]â€‹-â€‹N'-â€‹ethyl-

Molecular Formula

C12H12BrClN4O2S

Molecular Weight

391.67

API Name

Macitentan

Chemical Information

Sulfamide,N-[5-(4-bromophenyl)-6-chloro-4-pyrimidinyl]-N'-ethyl-

CAS Number	441797-83-7
PubChem CID	21041280
IUPAC Name	5-(4-bromophenyl)-6-chloro-N-(ethylsulfamoyl)pyrimidin-4-amine
Molecular Formula	C12H12BrClN4O2S
Molecular Weight	391.67
XLogP	2.9
Topological Polar Surface Area	92.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	21
Formal Charge	0
Complexity	425

SMILES

CCNS(=O)(=O)NC1=C(C(=NC=N1)Cl)C2=CC=C(C=C2)Br

InChI

InChI=1S/C12H12BrClN4O2S/c1-2-17-21(19,20)18-12-10(11(14)15-7-16-12)8-3-5-9(13)6-4-8/h3-7,17H,2H2,1H3,(H,15,16,18)

InChIKey

LCQWUVFBXGNEBT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 441797-83-7

CID: 21041280

Formula: C12H12BrClN4O2S

MW: 391.67

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	391.67
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	389.95529
Monoisotopic Mass	389.95529
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	425
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