ChemDiv1_009294
TL;DR: ChemDiv1_009294 (CAS 221217-91-0) is a chemical compound with molecular formula C21H22BrN3O2S and molecular weight 459.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(4-bromophenyl)-2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
Also Known As: ChemDiv1_009294, BAS 00865735, AB00979429-01, N-(4-bromophenyl)-2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide, N-(4-bromophenyl)-2-((3-cyano-4,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)acetamide
| Molecular Formula | C21H22BrN3O2S |
|---|---|
| Molecular Weight | 459.06 g/mol |
| LogP | 4.73848 |
| Topological Polar Surface Area | 81.99 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 459.0616 |
| Heavy Atoms | 28 |
| Complexity | 925.96423 |
Chemical Identifiers
| CAS Number | 221217-91-0 |
|---|---|
| SMILES | CC1C(=C(NC2=C1C(=O)CC(C2)(C)C)SCC(=O)NC3=CC=C(C=C3)Br)C#N |
Product Overview
ChemDiv1_009294 (CAS 221217-91-0), with molecular formula C21H22BrN3O2S and molecular weight 459.06 g/mol. IUPAC: N-(4-bromophenyl)-2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide.
Chemical Property Profile of ChemDiv1_009294
Property Insights of ChemDiv1_009294
The XLogP value of 4.73848 indicates that ChemDiv1_009294 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.99 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_009294. Following Lipinski's Rule of Five, ChemDiv1_009294 has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_009294?
The CAS number of ChemDiv1_009294 is 221217-91-0.
What is the molecular formula of ChemDiv1_009294?
The molecular formula of ChemDiv1_009294 is C21H22BrN3O2S.
What is the molecular weight of ChemDiv1_009294?
The molecular weight of ChemDiv1_009294 is 459.06 g/mol.
Where can I buy ChemDiv1_009294?
You can request a quote for ChemDiv1_009294 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_009294?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_009294 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.