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Edonentan

CAT: 0127-BUP02240-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02240-02Size:25 mg
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CAS Number
210891-04-6
Synonyms
BMS207940, BMS-207940, BMS 207940
Purity
=98%
Smiles
C(N(C(CC(C)(C)C)=O)C)C1=C(C=CC(=C1)C2=NC=CO2)C3=C(S(NC=4C(C)=C(C)ON4)(=O)=O)C=CC=C3

Chemical Information

Edonentan

Edonentan anhydrous is a small molecule drug. The usage of the INN stem '-entan' in the name indicates that Edonentan anhydrous is a endothelin receptor antagonist. Edonentan anhydrous has a monoisotopic molecular weight of 536.21 Da.

CAS Number210891-04-6
PubChem CID156690
IUPAC NameN-[[2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N,3,3-trimethylbutanamide
Molecular FormulaC28H32N4O5S
Molecular Weight536.6
XLogP4.6
Topological Polar Surface Area127
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity904
SMILES
CC1=C(ON=C1NS(=O)(=O)C2=CC=CC=C2C3=C(C=C(C=C3)C4=NC=CO4)CN(C)C(=O)CC(C)(C)C)C
InChI
InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31)
InChIKey
ORJRYNKVKJAJPY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Edonentan
CAS: 210891-04-6
CID: 156690
Formula: C28H32N4O5S
MW: 536.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.6
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass536.20934131
Monoisotopic Mass536.20934131
Topological Polar Surface Area127 Ų
Heavy Atom Count38
Formal Charge0
Complexity904
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19194592-01Edonentan
TRC-E335400-100MGEdonentan Hydrate
HY-15402DEdonentan (hydrate)

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