ethyl 4-(methylsulfonyl)benzoate
TL;DR: ethyl 4-(methylsulfonyl)benzoate (CAS 787-44-0) is a chemical compound with molecular formula C20H24ClN3O2S and molecular weight 405.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-N,N-dimethylpropan-2-amine
Also Known As: ethyl 4-(methylsulfonyl)benzoate, 2-((4-(3-(4-Chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)phenyl)sulphonyl)-N,N-dimethyl-1-methylethylamine, 1-({4-[3-(4-chlorophenyl)-4,5-dihydro-1h-pyrazol-1-yl]phenyl}sulfonyl)-n,n-dimethylpropan-2-amine, (1-{4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]benzenesulfonyl}propan-2-yl)dimethylamine, 1-[[4-[[3-(4-Chlorophenyl)-4,5-dihydro-1H-pyrazol]-1-yl]phenyl]sulfonyl]-N,N-dimethyl-2-propanamine
| Molecular Formula | C20H24ClN3O2S |
|---|---|
| Molecular Weight | 405.13 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 61.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 405.12778 |
| Heavy Atoms | 27 |
| Complexity | 616.0 |
Chemical Identifiers
| CAS Number | 787-44-0 |
|---|---|
| SMILES | CC(CS(=O)(=O)C1=CC=C(C=C1)N2CCC(=N2)C3=CC=C(C=C3)Cl)N(C)C |
| InChIKey | YTUDQPCUGVTOBD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
ethyl 4-(methylsulfonyl)benzoate (CAS 787-44-0), with molecular formula C20H24ClN3O2S and molecular weight 405.13 g/mol. IUPAC: 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-N,N-dimethylpropan-2-amine.
Chemical Property Profile of ethyl 4-(methylsulfonyl)benzoate
Property Insights of ethyl 4-(methylsulfonyl)benzoate
The XLogP value of 3.8 indicates that ethyl 4-(methylsulfonyl)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 61.4 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 4-(methylsulfonyl)benzoate. Following Lipinski's Rule of Five, ethyl 4-(methylsulfonyl)benzoate has 0 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 ethyl 4-(methylsulfonyl)benzoate?
The CAS number of ethyl 4-(methylsulfonyl)benzoate is 787-44-0.
What is the molecular formula of ethyl 4-(methylsulfonyl)benzoate?
The molecular formula of ethyl 4-(methylsulfonyl)benzoate is C20H24ClN3O2S.
What is the molecular weight of ethyl 4-(methylsulfonyl)benzoate?
The molecular weight of ethyl 4-(methylsulfonyl)benzoate is 405.13 g/mol.
Where can I buy ethyl 4-(methylsulfonyl)benzoate?
You can request a quote for ethyl 4-(methylsulfonyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 4-(methylsulfonyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 4-(methylsulfonyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.