西米昔布
TL;DR: 西米昔布 (CAS 31991-54-5) is a chemical compound with molecular formula C16H13ClFN3O3S and molecular weight 381.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
西米昔布
4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide
Also Known As: Cimicoxib, Cimalgex, cimicoxibum, Cimicoxib [INN], CIMICOXIB [MI]
| Molecular Formula | C16H13ClFN3O3S |
|---|---|
| Molecular Weight | 381.04 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 95.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 381.035 |
| Heavy Atoms | 25 |
| Complexity | 553.0 |
Chemical Identifiers
| CAS Number | 31991-54-5 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)N)Cl)F |
| InChIKey | KYXDNECMRLFQMZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
西米昔布 (CAS 31991-54-5), with molecular formula C16H13ClFN3O3S and molecular weight 381.04 g/mol. IUPAC: 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide.
Chemical Property Profile of 西米昔布
Property Insights of 西米昔布
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 西米昔布. The TPSA of 95.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 西米昔布. Following Lipinski's Rule of Five, 西米昔布 has 1 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 西米昔布?
The CAS number of 西米昔布 is 31991-54-5.
What is the molecular formula of 西米昔布?
The molecular formula of 西米昔布 is C16H13ClFN3O3S.
What is the molecular weight of 西米昔布?
The molecular weight of 西米昔布 is 381.04 g/mol.
Where can I buy 西米昔布?
You can request a quote for 西米昔布 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 西米昔布?
Yes, KEHONG BIO provides custom synthesis services for 西米昔布 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.