3-cyano-N-(5-cyano-2-pyridinyl)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide

C25H17F3N6O3S — CID 71716284

About 3-cyano-N-(5-cyano-2-pyridinyl)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide

3-cyano-N-(5-cyano-2-pyridinyl)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide (PubChem CID 71716284) has the molecular formula C25H17F3N6O3S and a molecular weight of 538.51 g/mol. Its IUPAC name is 3-cyano-N-(5-cyano-2-pyridinyl)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-cyano-N-(5-cyano-2-pyridinyl)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide
• PubChem CID: 71716284
• Molecular Formula: C25H17F3N6O3S
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.10
• IUPAC Name: 3-cyano-N-(5-cyano-2-pyridinyl)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide
• SMILES: CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(C#N)cn3)cc2C#N)cc1
• InChI: InChI=1S/C25H17F3N6O3S/c1-2-34-21(12-23(32-34)25(26,27)28)17-4-6-19(7-5-17)37-22-9-8-20(11-18(22)14-30)38(35,36)33-24-10-3-16(13-29)15-31-24/h3-12,15H,2H2,1H3,(H,31,33)
• InChIKey: BFFTYYOQXRSDDD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 133.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-cyano-N-(5-cyano-2-pyridinyl)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide (CID 71716284) is 3-cyano-N-(5-cyano-2-pyridinyl)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide.

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

The canonical SMILES for 3-cyano-N-(5-cyano-2-pyridinyl)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide is CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(C#N)cn3)cc2C#N)cc1.

What is the InChIKey of 3-cyano-N-(5-cyano-2-pyridinyl)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide?

The InChIKey is BFFTYYOQXRSDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O3S/c1-2-34-21(12-23(32-34)25(26,27)28)17-4-6-19(7-5-17)37-22-9-8-20(11-18(22)14-30)38(35,36)33-24-10-3-16(13-29)15-31-24/h3-12,15H,2H2,1H3,(H,31,33).

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

3-cyano-N-(5-cyano-2-pyridinyl)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide has a molecular weight of 538.51 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-(5-cyano-2-pyridinyl)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 71716284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).