NCIStruc1_001074
TL;DR: NCIStruc1_001074 (CAS 6958-81-2) is a chemical compound with molecular formula C21H14ClN3O4S and molecular weight 439.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide
Also Known As: NCIStruc1_001074, NCIStruc2_001139, NCI60_004050, 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide, 4-[(3-Chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)amino]-N-(2-pyridinyl)benzenesulfonamide
| Molecular Formula | C21H14ClN3O4S |
|---|---|
| Molecular Weight | 439.04 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 114.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 439.03937 |
| Heavy Atoms | 30 |
| Complexity | 815.0 |
Chemical Identifiers
| CAS Number | 6958-81-2 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NC3=CC=C(C=C3)S(=O)(=O)NC4=CC=CC=N4 |
| InChIKey | QRPKNPKHGNUFGK-UHFFFAOYSA-N |
Product Overview
NCIStruc1_001074 (CAS 6958-81-2), with molecular formula C21H14ClN3O4S and molecular weight 439.04 g/mol. IUPAC: 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-pyridin-2-ylbenzenesulfonamide.
Chemical Property Profile of NCIStruc1_001074
Property Insights of NCIStruc1_001074
The XLogP value of 3.8 indicates that NCIStruc1_001074 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 114.0 Ų falls within the moderate polarity range, balancing permeability and solubility for NCIStruc1_001074. Following Lipinski's Rule of Five, NCIStruc1_001074 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 NCIStruc1_001074?
The CAS number of NCIStruc1_001074 is 6958-81-2.
What is the molecular formula of NCIStruc1_001074?
The molecular formula of NCIStruc1_001074 is C21H14ClN3O4S.
What is the molecular weight of NCIStruc1_001074?
The molecular weight of NCIStruc1_001074 is 439.04 g/mol.
Where can I buy NCIStruc1_001074?
You can request a quote for NCIStruc1_001074 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCIStruc1_001074?
Yes, KEHONG BIO provides custom synthesis services for NCIStruc1_001074 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.