ChemDiv1_014652
TL;DR: ChemDiv1_014652 (CAS 6816-78-0) is a chemical compound with molecular formula C22H23N3O6S and molecular weight 457.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]ethyl 3-methyl-4-nitrobenzoate
Also Known As: ChemDiv1_014652, 2-[1-(1,1-Dioxo-1H-1lambda~6~,2-benzothiazol-3-yl)piperidin-2-yl]ethyl 3-methyl-4-nitrobenzoate, 2-[1-(1,1-dioxido-1,2-benzothiazol-3-yl)piperidin-2-yl]ethyl 3-methyl-4-nitrobenzoate, 2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]ethyl 3-methyl-4-nitrobenzoate, 2-[1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-piperidyl]ethyl 3-methyl-4-nitrobenzoate
| Molecular Formula | C22H23N3O6S |
|---|---|
| Molecular Weight | 457.13 g/mol |
| LogP | 3.45372 |
| Topological Polar Surface Area | 119.18 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 457.13077 |
| Heavy Atoms | 32 |
| Complexity | 1207.897 |
Chemical Identifiers
| CAS Number | 6816-78-0 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)C(=O)OCCC2CCCCN2C3=NS(=O)(=O)C4=CC=CC=C43)[N+](=O)[O-] |
Product Overview
ChemDiv1_014652 (CAS 6816-78-0), with molecular formula C22H23N3O6S and molecular weight 457.13 g/mol. IUPAC: 2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-2-yl]ethyl 3-methyl-4-nitrobenzoate.
Chemical Property Profile of ChemDiv1_014652
Property Insights of ChemDiv1_014652
The XLogP value of 3.45372 indicates that ChemDiv1_014652 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 119.18 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_014652. Following Lipinski's Rule of Five, ChemDiv1_014652 has 0 hydrogen bond donor(s) and 7 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_014652?
The CAS number of ChemDiv1_014652 is 6816-78-0.
What is the molecular formula of ChemDiv1_014652?
The molecular formula of ChemDiv1_014652 is C22H23N3O6S.
What is the molecular weight of ChemDiv1_014652?
The molecular weight of ChemDiv1_014652 is 457.13 g/mol.
Where can I buy ChemDiv1_014652?
You can request a quote for ChemDiv1_014652 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_014652?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_014652 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.