sales@angenesci.com
Login | Register
logo
Structures Search
Home Other Building Blocks Macitentan n-butyl analogue

Macitentan n-butyl analogue

CAS No.:
556797-16-1
Catalog Number:
AG00DB8V
Molecular Formula:
C20H21Br2N5O4S
Molecular Weight:
587.2848
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
1 week
United States
$307
- +
10mg
1 week
United States
$523
- +
Product Description
Catalog Number:
AG00DB8V
Chemical Name:
Macitentan n-butyl analogue
CAS Number:
556797-16-1
Molecular Formula:
C20H21Br2N5O4S
Molecular Weight:
587.2848
IUPAC Name:
N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]butane-1-sulfonamide
InChI:
InChI=1S/C20H21Br2N5O4S/c1-2-3-10-32(28,29)27-18-17(14-4-6-15(21)7-5-14)19(26-13-25-18)30-8-9-31-20-23-11-16(22)12-24-20/h4-7,11-13H,2-3,8-10H2,1H3,(H,25,26,27)
InChI Key:
OZBDTKLWBSATSN-UHFFFAOYSA-N
SMILES:
CCCCS(=O)(=O)Nc1ncnc(c1c1ccc(cc1)Br)OCCOc1ncc(cn1)Br
Properties
Complexity:
640  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
586.966g/mol
Formal Charge:
0
Heavy Atom Count:
32  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
587.287g/mol
Monoisotopic Mass:
584.968g/mol
Rotatable Bond Count:
11  
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3  
Literature
Title Journal
The discovery of N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide (Macitentan), an orally active, potent dual endothelin receptor antagonist. Journal of medicinal chemistry 20120913
Properties