Macitentan Impurity 68

CAT: 1299-RM-M010368-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M010368-01Size:10 mg

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CAS Number

1393813-40-5

Synonyms

Tert-butyl (1-propyl) aminosulfonylcarbamate;1,1-Dimethylethyl N-[ (propylamino) sulfonyl]carbamate

Molecular Formula

C8H18N2O4S

Molecular Weight

238.3

Target Alternative Name

Macitentan

Product Name Synonym

Tert-butyl (1-propyl) aminosulfonylcarbamate;1,1-Dimethylethyl N-[ (propylamino) sulfonyl]carbamate

Chemical Information

tert-Butyl N-propylsulfamoylcarbamate

CAS Number	1393813-40-5
PubChem CID	71500857
IUPAC Name	tert-butyl N-(propylsulfamoyl)carbamate
Molecular Formula	C8H18N2O4S
Molecular Weight	238.31
XLogP	1.1
Topological Polar Surface Area	92.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	15
Formal Charge	0
Complexity	300

SMILES

CCCNS(=O)(=O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C8H18N2O4S/c1-5-6-9-15(12,13)10-7(11)14-8(2,3)4/h9H,5-6H2,1-4H3,(H,10,11)

InChIKey

DNKVAMMOETYAIM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1393813-40-5

CID: 71500857

Formula: C8H18N2O4S

MW: 238.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	238.31
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	238.09872823
Monoisotopic Mass	238.09872823
Topological Polar Surface Area	92.9 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	300
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