Macitentan Impurity 67

CAT: 1299-RM-M010367-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M010367-01Size:10 mg

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CAS Number

42731-63-5

Synonyms

N-butylsulfamide; 1-Butylsulfamide

Molecular Formula

C4H12N2O2S

Molecular Weight

152.21

Target Alternative Name

Macitentan

Product Name Synonym

N-butylsulfamide; 1-Butylsulfamide

Chemical Information

N-butylsulfamide

CAS Number	42731-63-5
PubChem CID	12355589
IUPAC Name	1-(sulfamoylamino)butane
Molecular Formula	C4H12N2O2S
Molecular Weight	152.22
XLogP	-0.1
Topological Polar Surface Area	80.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	146

SMILES

CCCCNS(=O)(=O)N

InChI

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

InChIKey

SYIVDRTWCRQIBC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 42731-63-5

CID: 12355589

Formula: C4H12N2O2S

MW: 152.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	152.22
XLogP3	-0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	152.06194880
Monoisotopic Mass	152.06194880
Topological Polar Surface Area	80.6 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	146
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