Fandosentan
TL;DR: Fandosentan (CAS 221241-63-0) is a chemical compound with molecular formula C25H18F3NO6S and molecular weight 517.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(7-ethyl-1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylic acid
Also Known As: FANDOSENTAN, Fandosentan [INN], fandosentanum, 2H-1,2-BENZOTHIAZINE-3-CARBOXYLIC ACID, 4-(7-ETHYL-1,3-BENZODIOXOL-5-YL)-2-(2-(TRIFLUOROMETHYL)PHENYL)-, 1,1-DIOXIDE, 4-(7-ETHYL-1,3-BENZODIOXOL-5-YL)-2-(2-(TRIFLUOROMETHYL)PHENYL)-2H-1,2-BENZOTHIAZINE-3-CARBOXYLATE 1,1-DIOXIDE
| Molecular Formula | C25H18F3NO6S |
|---|---|
| Molecular Weight | 517.08 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 102.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 4 |
| Exact Mass | 517.0807 |
| Heavy Atoms | 36 |
| Complexity | 993.0 |
Chemical Identifiers
| CAS Number | 221241-63-0 |
|---|---|
| SMILES | CCC1=C2C(=CC(=C1)C3=C(N(S(=O)(=O)C4=CC=CC=C43)C5=CC=CC=C5C(F)(F)F)C(=O)O)OCO2 |
| InChIKey | YMGQBWRXNCAABF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Fandosentan (CAS 221241-63-0), with molecular formula C25H18F3NO6S and molecular weight 517.08 g/mol. IUPAC: 4-(7-ethyl-1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylic acid.
Chemical Property Profile of Fandosentan
Property Insights of Fandosentan
The XLogP value of 5.2 indicates that Fandosentan is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 102.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Fandosentan. Following Lipinski's Rule of Five, Fandosentan has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Fandosentan?
The CAS number of Fandosentan is 221241-63-0.
What is the molecular formula of Fandosentan?
The molecular formula of Fandosentan is C25H18F3NO6S.
What is the molecular weight of Fandosentan?
The molecular weight of Fandosentan is 517.08 g/mol.
Where can I buy Fandosentan?
You can request a quote for Fandosentan directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Fandosentan?
Yes, KEHONG BIO provides custom synthesis services for Fandosentan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.