Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate
TL;DR: Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate (CAS 141035-09-8) is a chemical compound with molecular formula C15H18N2O6S and molecular weight 354.08856 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
butyl 4-[(4-nitro-1,1-dioxo-2,5-dihydrothiophen-3-yl)amino]benzoate
Also Known As: butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate, butyl 4-[(4-nitro-1,1-dioxo-2,5-dihydrothiophen-3-yl)amino]benzoate
Technical Specifications
| Molecular Formula | C15H18N2O6S |
| Molecular Weight | 354.08856 g/mol |
| XLogP | 2.3 |
| Topological Polar Surface Area (TPSA) | 127.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 354.08856 Da |
| Heavy Atoms | 24 |
| Complexity | 609.0 |
| SMILES | CCCCOC(=O)C1=CC=C(C=C1)NC2=C(CS(=O)(=O)C2)[N+](=O)[O-] |
| InChIKey | HDMNDDKPEBEJGB-UHFFFAOYSA-N |
Chemical Property Profile of Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate
Property Insights of Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate. The TPSA of 127.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate. Following Lipinski's Rule of Five, Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate?
The CAS number of Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate is 141035-09-8.
What is the molecular formula of Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate?
The molecular formula of Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate is C15H18N2O6S.
What is the molecular weight of Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate?
The molecular weight of Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate is 354.08856 g/mol.
Where can I buy Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate?
You can request a quote for Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate?
Yes, CoreyChem provides custom synthesis services for Butyl 4-((4-nitro-1,1-dioxido-2,5-dihydrothiophen-3-yl)amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.