![N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide structure](/static/products/6945/694515-11-2.webp)
N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
TL;DR: N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (CAS 694515-11-2) is a chemical compound with molecular formula C20H18ClN5O4S and molecular weight 459.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
Also Known As: N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide, N-{[5-({2-[(3-chlorophenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzodioxole-5-carboxamide
| Molecular Formula | C20H18ClN5O4S |
|---|---|
| Molecular Weight | 459.08 g/mol |
| LogP | 2.858 |
| Topological Polar Surface Area | 107.37 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 459.0768 |
| Heavy Atoms | 31 |
| Complexity | 1136.508 |
Chemical Identifiers
| CAS Number | 694515-11-2 |
|---|---|
| SMILES | CN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)Cl)CNC(=O)C3=CC4=C(C=C3)OCO4 |
Product Overview
N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (CAS 694515-11-2), with molecular formula C20H18ClN5O4S and molecular weight 459.08 g/mol. IUPAC: N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.
Chemical Property Profile of N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
Property Insights of N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
The XLogP value of 2.858 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide. The TPSA of 107.37 Ų falls within the moderate polarity range, balancing permeability and solubility for N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide. Following Lipinski's Rule of Five, N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide has 2 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 N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The CAS number of N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is 694515-11-2.
What is the molecular formula of N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The molecular formula of N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is C20H18ClN5O4S.
What is the molecular weight of N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The molecular weight of N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is 459.08 g/mol.
Where can I buy N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
You can request a quote for N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
Yes, KEHONG BIO provides custom synthesis services for N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.