3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide

C22H14F5N5O3S2 — CID 71716266

About 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide

3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716266) has the molecular formula C22H14F5N5O3S2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 71716266
• Molecular Formula: C22H14F5N5O3S2
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.05
• IUPAC Name: 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c(F)c1
• InChI: InChI=1S/C22H14F5N5O3S2/c1-2-32-16(9-19(30-32)22(25,26)27)12-3-5-18(15(23)8-12)35-17-6-4-14(7-13(17)10-28)37(33,34)31-21-29-11-20(24)36-21/h3-9,11H,2H2,1H3,(H,29,31)
• InChIKey: SFDKKQANLOCTMA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (CID 71716266) is 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c(F)c1.

What is the InChIKey of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is SFDKKQANLOCTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5N5O3S2/c1-2-32-16(9-19(30-32)22(25,26)27)12-3-5-18(15(23)8-12)35-17-6-4-14(7-13(17)10-28)37(33,34)31-21-29-11-20(24)36-21/h3-9,11H,2H2,1H3,(H,29,31).

What are the key properties of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?

3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 555.51 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-fluorophenoxy]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).