5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid
TL;DR: 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid (CAS 425651-29-2) is a chemical compound with molecular formula C21H17N3O8S and molecular weight 471.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[[4-(benzylamino)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylic acid
Also Known As: BAS 02139786, 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid, 5-({[4-(benzylamino)-3-nitrophenyl]sulfonyl}amino)isophthalic acid, 5-[({4-(benzylamino)-3-nitrophenyl}sulfonyl)amino]isophthalic acid, 1,3-Benzenedicarboxylic acid, 5-[[[3-nitro-4-[(phenylmethyl)amino]phenyl]sulfonyl]amino]-
| Molecular Formula | C21H17N3O8S |
|---|---|
| Molecular Weight | 471.07 g/mol |
| LogP | 3.4041 |
| Topological Polar Surface Area | 175.94 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 471.07364 |
| Heavy Atoms | 33 |
| Complexity | 1308.6207 |
Chemical Identifiers
| CAS Number | 425651-29-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)CNC2=C(C=C(C=C2)S(=O)(=O)NC3=CC(=CC(=C3)C(=O)O)C(=O)O)[N+](=O)[O-] |
Product Overview
5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid (CAS 425651-29-2), with molecular formula C21H17N3O8S and molecular weight 471.07 g/mol. IUPAC: 5-[[4-(benzylamino)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylic acid.
Chemical Property Profile of 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid
Property Insights of 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid
The XLogP value of 3.4041 indicates that 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 175.94 Ų indicates high polarity, suggesting 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid has 4 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 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid?
The CAS number of 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid is 425651-29-2.
What is the molecular formula of 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid?
The molecular formula of 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid is C21H17N3O8S.
What is the molecular weight of 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid?
The molecular weight of 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid is 471.07 g/mol.
Where can I buy 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid?
You can request a quote for 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid?
Yes, KEHONG BIO provides custom synthesis services for 5-(4-Benzylamino-3-nitro-benzenesulfonylamino)-isophthalic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.