4-nitro-Benzenesulfonyl isocyanate
TL;DR: 4-nitro-Benzenesulfonyl isocyanate (CAS 5769-16-4) is a chemical compound with molecular formula C16H14ClN3OS2 and molecular weight 363.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
Also Known As: 4-nitro-Benzenesulfonyl isocyanate, BAS 00689428, BIM-0032315.P001, 4-PHENYLCYCLOHEXANOL---WHITE CRYSTALS, AB00096318-01
| Molecular Formula | C16H14ClN3OS2 |
|---|---|
| Molecular Weight | 363.03 g/mol |
| LogP | 3.833 |
| Topological Polar Surface Area | 53.16 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 363.02667 |
| Heavy Atoms | 23 |
| Complexity | 769.1329 |
Chemical Identifiers
| CAS Number | 5769-16-4 |
|---|---|
| SMILES | CC1=C(C(NC(=S)N1)C2=CC=CS2)C(=O)NC3=CC=C(C=C3)Cl |
Product Overview
4-nitro-Benzenesulfonyl isocyanate (CAS 5769-16-4), with molecular formula C16H14ClN3OS2 and molecular weight 363.03 g/mol. IUPAC: N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
Chemical Property Profile of 4-nitro-Benzenesulfonyl isocyanate
Property Insights of 4-nitro-Benzenesulfonyl isocyanate
The XLogP value of 3.833 indicates that 4-nitro-Benzenesulfonyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.16 Ų, 4-nitro-Benzenesulfonyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-nitro-Benzenesulfonyl isocyanate has 3 hydrogen bond donor(s) and 3 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-nitro-Benzenesulfonyl isocyanate?
The CAS number of 4-nitro-Benzenesulfonyl isocyanate is 5769-16-4.
What is the molecular formula of 4-nitro-Benzenesulfonyl isocyanate?
The molecular formula of 4-nitro-Benzenesulfonyl isocyanate is C16H14ClN3OS2.
What is the molecular weight of 4-nitro-Benzenesulfonyl isocyanate?
The molecular weight of 4-nitro-Benzenesulfonyl isocyanate is 363.03 g/mol.
Where can I buy 4-nitro-Benzenesulfonyl isocyanate?
You can request a quote for 4-nitro-Benzenesulfonyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-nitro-Benzenesulfonyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-nitro-Benzenesulfonyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.