5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H12ClF4N5O3S2 — CID 71717497

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

5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71717497) has the molecular formula C21H12ClF4N5O3S2 and a molecular weight of 557.94 g/mol. Its IUPAC name is 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 71717497
• Molecular Formula: C21H12ClF4N5O3S2
• Molecular Weight: 557.94 g/mol
• Exact Mass: 557.00
• IUPAC Name: 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)c(C#N)c1
• InChI: InChI=1S/C21H12ClF4N5O3S2/c1-31-15(9-19(29-31)21(24,25)26)11-2-3-16(12(6-11)10-27)34-17-8-14(23)18(7-13(17)22)36(32,33)30-20-28-4-5-35-20/h2-9H,1H3,(H,28,30)
• InChIKey: CBZKHOVYWJFDJJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.94
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71717497) is 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

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

The canonical SMILES for 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)c(C#N)c1.

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

The InChIKey is CBZKHOVYWJFDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF4N5O3S2/c1-31-15(9-19(29-31)21(24,25)26)11-2-3-16(12(6-11)10-27)34-17-8-14(23)18(7-13(17)22)36(32,33)30-20-28-4-5-35-20/h2-9H,1H3,(H,28,30).

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

5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 557.94 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71717497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).