AN-698/42117090
TL;DR: AN-698/42117090 (CAS 694467-59-9) is a chemical compound with molecular formula C21H22ClN5O3S and molecular weight 459.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
Also Known As: AN-698/42117090, 2-chloro-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide, 2-chloro-N-{[5-({2-[(4-ethoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}benzamide, 2-chloro-N-[(5-{[2-(4-ethoxyanilino)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
| Molecular Formula | C21H22ClN5O3S |
|---|---|
| Molecular Weight | 459.11 g/mol |
| LogP | 3.528 |
| Topological Polar Surface Area | 98.14 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 459.1132 |
| Heavy Atoms | 31 |
| Complexity | 1055.4237 |
Chemical Identifiers
| CAS Number | 694467-59-9 |
|---|---|
| SMILES | CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C)CNC(=O)C3=CC=CC=C3Cl |
Product Overview
AN-698/42117090 (CAS 694467-59-9), with molecular formula C21H22ClN5O3S and molecular weight 459.11 g/mol. IUPAC: 2-chloro-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.
Chemical Property Profile of AN-698/42117090
Property Insights of AN-698/42117090
The XLogP value of 3.528 indicates that AN-698/42117090 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.14 Ų falls within the moderate polarity range, balancing permeability and solubility for AN-698/42117090. Following Lipinski's Rule of Five, AN-698/42117090 has 2 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 AN-698/42117090?
The CAS number of AN-698/42117090 is 694467-59-9.
What is the molecular formula of AN-698/42117090?
The molecular formula of AN-698/42117090 is C21H22ClN5O3S.
What is the molecular weight of AN-698/42117090?
The molecular weight of AN-698/42117090 is 459.11 g/mol.
Where can I buy AN-698/42117090?
You can request a quote for AN-698/42117090 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AN-698/42117090?
Yes, KEHONG BIO provides custom synthesis services for AN-698/42117090 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.