4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate
TL;DR: 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate (CAS 80539-94-2) is a chemical compound with molecular formula C14H14N4O4S and molecular weight 334.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
Also Known As: Ono 3307, (4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate, 4-sulfamoylphenyl 4-guanidinobenzoate, 4-Sulfamoylphenyl 4-guanidinobenzoate methanesulfonate, 4-Sulfamoylphenyl 4-carbamimidamidobenzoate
| Molecular Formula | C14H14N4O4S |
|---|---|
| Molecular Weight | 334.07 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 159.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 334.07358 |
| Heavy Atoms | 23 |
| Complexity | 538.0 |
Chemical Identifiers
| CAS Number | 80539-94-2 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)S(=O)(=O)N)N=C(N)N |
| InChIKey | YFUQTMNUQVFBBS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate (CAS 80539-94-2), with molecular formula C14H14N4O4S and molecular weight 334.07 g/mol. IUPAC: (4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate.
Chemical Property Profile of 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate
Property Insights of 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate. The TPSA of 159.0 Ų indicates high polarity, suggesting 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate has 3 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 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate?
The CAS number of 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate is 80539-94-2.
What is the molecular formula of 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate?
The molecular formula of 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate is C14H14N4O4S.
What is the molecular weight of 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate?
The molecular weight of 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate is 334.07 g/mol.
Where can I buy 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate?
You can request a quote for 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.