Macitentan Impurity 3

CAT: 1299-RM-M010303-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M010303-01Size:10 mg

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CAS Number

1393813-42-7

Synonyms

SulfaMide, N-[5- (4-broMophenyl) -6-chloro-4-pyriMidinyl]-N'-propyl

Molecular Formula

C13H14BrClN4O2S

Molecular Weight

405.7

Target Alternative Name

Macitentan

Product Name Synonym

SulfaMide, N-[5- (4-broMophenyl) -6-chloro-4-pyriMidinyl]-N'-propyl

Chemical Information

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

CAS Number	1393813-42-7
PubChem CID	71500858
IUPAC Name	5-(4-bromophenyl)-6-chloro-N-(propylsulfamoyl)pyrimidin-4-amine
Molecular Formula	C13H14BrClN4O2S
Molecular Weight	405.70
XLogP	3.4
Topological Polar Surface Area	92.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	22
Formal Charge	0
Complexity	440

SMILES

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

InChI

InChI=1S/C13H14BrClN4O2S/c1-2-7-18-22(20,21)19-13-11(12(15)16-8-17-13)9-3-5-10(14)6-4-9/h3-6,8,18H,2,7H2,1H3,(H,16,17,19)

InChIKey

MUPKRWAGQKVNPA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1393813-42-7

CID: 71500858

Formula: C13H14BrClN4O2S

MW: 405.70

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	405.70
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	403.97094
Monoisotopic Mass	403.97094
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	440
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