Macitentan Impurity 65

CAT: 1299-RM-M010365-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M010365-04Size:100 mg

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CAS Number

49689-97-6

Synonyms

N- (1,1-Dimethylethyl) sulfamide

Molecular Formula

C4H12N2O2S

Molecular Weight

152.21

Target Alternative Name

Macitentan

Product Name Synonym

N- (1,1-Dimethylethyl) sulfamide

Chemical Information

(Tert-butylsulfamoyl)amine

CAS Number	49689-97-6
PubChem CID	22912806
IUPAC Name	2-methyl-2-(sulfamoylamino)propane
Molecular Formula	C4H12N2O2S
Molecular Weight	152.22
XLogP	-0.4
Topological Polar Surface Area	80.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	9
Formal Charge	0
Complexity	172

SMILES

CC(C)(C)NS(=O)(=O)N

InChI

InChI=1S/C4H12N2O2S/c1-4(2,3)6-9(5,7)8/h6H,1-3H3,(H2,5,7,8)

InChIKey

HYIPUSUKAXTWME-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 49689-97-6

CID: 22912806

Formula: C4H12N2O2S

MW: 152.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	152.22
XLogP3	-0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	152.06194880
Monoisotopic Mass	152.06194880
Topological Polar Surface Area	80.6 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	172
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