8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C23H22F3N3O5S — CID 66816867

About 8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66816867) has the molecular formula C23H22F3N3O5S and a molecular weight of 509.51 g/mol. Its IUPAC name is 8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66816867
• Molecular Formula: C23H22F3N3O5S
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.12
• IUPAC Name: 8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1ccc(O)cc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C23H22F3N3O5S/c1-15-5-6-18(30)13-16(15)7-12-35(32,33)29-10-8-22(9-11-29)21(31)27-20(28-22)17-3-2-4-19(14-17)34-23(24,25)26/h2-7,12-14,30H,8-11H2,1H3,(H,27,28,31)/b12-7+
• InChIKey: FXVUXWLWORYJDZ-KPKJPENVSA-N
• XLogP: 3.31
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66816867) is 8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1ccc(O)cc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.

What is the InChIKey of 8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is FXVUXWLWORYJDZ-KPKJPENVSA-N. The full InChI is InChI=1S/C23H22F3N3O5S/c1-15-5-6-18(30)13-16(15)7-12-35(32,33)29-10-8-22(9-11-29)21(31)27-20(28-22)17-3-2-4-19(14-17)34-23(24,25)26/h2-7,12-14,30H,8-11H2,1H3,(H,27,28,31)/b12-7+.

What are the key properties of 8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 509.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66816867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).