![3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile structure](/static/products/816/81689-46-5.png)
3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile
TL;DR: 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile (CAS 81689-46-5) is a chemical compound with molecular formula C11H13N3O4S and molecular weight 283.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(N-methyl-4-methylsulfonyl-2-nitroanilino)propanenitrile
Also Known As: BAS 00499006, 3-(N-methyl-4-methylsulfonyl-2-nitroanilino)propanenitrile, 3-(methyl(4-(methylsulfonyl)-2-nitrophenyl)amino)propanenitrile, 3-[(4-Methanesulfonyl-2-nitro-phenyl)-methyl-amino]-propionitrile, 3-{methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile
| Molecular Formula | C11H13N3O4S |
|---|---|
| Molecular Weight | 283.06 g/mol |
| LogP | 1.34818 |
| Topological Polar Surface Area | 104.31 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 283.06268 |
| Heavy Atoms | 19 |
| Complexity | 633.8306 |
Chemical Identifiers
| CAS Number | 81689-46-5 |
|---|---|
| SMILES | CN(CCC#N)C1=C(C=C(C=C1)S(=O)(=O)C)[N+](=O)[O-] |
Product Overview
3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile (CAS 81689-46-5), with molecular formula C11H13N3O4S and molecular weight 283.06 g/mol. IUPAC: 3-(N-methyl-4-methylsulfonyl-2-nitroanilino)propanenitrile.
Chemical Property Profile of 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile
Property Insights of 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile
The XLogP value of 1.34818 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile. The TPSA of 104.31 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile. Following Lipinski's Rule of Five, 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile has 0 hydrogen bond donor(s) and 6 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-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile?
The CAS number of 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile is 81689-46-5.
What is the molecular formula of 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile?
The molecular formula of 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile is C11H13N3O4S.
What is the molecular weight of 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile?
The molecular weight of 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile is 283.06 g/mol.
Where can I buy 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile?
You can request a quote for 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-{Methyl[4-(methylsulfonyl)-2-nitrophenyl]amino}propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.