3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine
TL;DR: 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine (CAS 80311-71-3) is a chemical compound with molecular formula C18H19NO2S and molecular weight 313.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine
Also Known As: 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine
| Molecular Formula | C18H19NO2S |
|---|---|
| Molecular Weight | 313.11 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 54.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 313.11365 |
| Heavy Atoms | 22 |
| Complexity | 480.0 |
Chemical Identifiers
| CAS Number | 80311-71-3 |
|---|---|
| SMILES | C1C=C(CNCC1S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3 |
| InChIKey | KHHDTYHXDGUHRH-UHFFFAOYSA-N |
Product Overview
3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine (CAS 80311-71-3), with molecular formula C18H19NO2S and molecular weight 313.11 g/mol. IUPAC: 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine.
Chemical Property Profile of 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine
Property Insights of 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine. With a topological polar surface area (TPSA) of 54.6 Ų, 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine has 1 hydrogen bond donor(s) and 3 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 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine?
The CAS number of 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine is 80311-71-3.
What is the molecular formula of 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine?
The molecular formula of 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine is C18H19NO2S.
What is the molecular weight of 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine?
The molecular weight of 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine is 313.11 g/mol.
Where can I buy 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine?
You can request a quote for 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine?
Yes, KEHONG BIO provides custom synthesis services for 3-(benzenesulfonyl)-6-phenyl-2,3,4,7-tetrahydro-1H-azepine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.