2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile
TL;DR: 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile (CAS 216432-39-2) is a chemical compound with molecular formula C22H16ClN5O3S and molecular weight 465.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1-benzylbenzimidazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile
Also Known As: 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile, 2-(1-benzylbenzimidazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile, 2-(1-benzylbenzoimidazol-2-yl)-3-(5-chloro-2-methylsulfonyl-pyrimidin-4-yl)-3-oxo-propanenitrile
| Molecular Formula | C22H16ClN5O3S |
|---|---|
| Molecular Weight | 465.07 g/mol |
| LogP | 3.42158 |
| Topological Polar Surface Area | 118.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 465.06622 |
| Heavy Atoms | 32 |
| Complexity | 1476.7312 |
Chemical Identifiers
| CAS Number | 216432-39-2 |
|---|---|
| SMILES | CS(=O)(=O)C1=NC=C(C(=N1)C(=O)C(C#N)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4)Cl |
Product Overview
2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile (CAS 216432-39-2), with molecular formula C22H16ClN5O3S and molecular weight 465.07 g/mol. IUPAC: 2-(1-benzylbenzimidazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile.
Chemical Property Profile of 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile
Property Insights of 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile
The XLogP value of 3.42158 indicates that 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 118.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile. Following Lipinski's Rule of Five, 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile 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 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile?
The CAS number of 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile is 216432-39-2.
What is the molecular formula of 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile?
The molecular formula of 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile is C22H16ClN5O3S.
What is the molecular weight of 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile?
The molecular weight of 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile is 465.07 g/mol.
Where can I buy 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile?
You can request a quote for 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(1-benzyl-1H-1,3-benzodiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.