3-cyano-4-[4-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H13F4N5O3S2 — CID 71716950

About 3-cyano-4-[4-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide

3-cyano-4-[4-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 71716950) has the molecular formula C21H13F4N5O3S2 and a molecular weight of 523.49 g/mol. Its IUPAC name is 3-cyano-4-[4-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-cyano-4-[4-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 71716950
• Molecular Formula: C21H13F4N5O3S2
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.04
• IUPAC Name: 3-cyano-4-[4-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(F)cc1-c1cnn(CC(F)(F)F)c1
• InChI: InChI=1S/C21H13F4N5O3S2/c22-15-1-3-19(17(6-15)14-8-28-30(9-14)11-21(23,24)25)33-18-4-2-16(5-13(18)7-26)35(31,32)29-20-10-34-12-27-20/h1-6,8-10,12,29H,11H2
• InChIKey: JYVXNEDTDXDBFG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-cyano-4-[4-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 71716950) is 3-cyano-4-[4-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

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

The canonical SMILES for 3-cyano-4-[4-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(F)cc1-c1cnn(CC(F)(F)F)c1.

What is the InChIKey of 3-cyano-4-[4-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The InChIKey is JYVXNEDTDXDBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5O3S2/c22-15-1-3-19(17(6-15)14-8-28-30(9-14)11-21(23,24)25)33-18-4-2-16(5-13(18)7-26)35(31,32)29-20-10-34-12-27-20/h1-6,8-10,12,29H,11H2.

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

3-cyano-4-[4-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 523.49 g/mol, XLogP of 5.17, 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-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 71716950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).