8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C27H37F5N4O3S — CID 87166450

About 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 87166450) has the molecular formula C27H37F5N4O3S and a molecular weight of 592.68 g/mol. Its IUPAC name is 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 87166450
• Molecular Formula: C27H37F5N4O3S
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.25
• IUPAC Name: 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: CNc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(CCCCCCCC(F)(F)C(F)(F)F)NC3=O)c(C)c1
• InChI: InChI=1S/C27H37F5N4O3S/c1-19-17-21(33-3)18-20(2)22(19)10-16-40(38,39)36-14-12-25(13-15-36)24(37)34-23(35-25)9-7-5-4-6-8-11-26(28,29)27(30,31)32/h10,16-18,33H,4-9,11-15H2,1-3H3,(H,34,35,37)/b16-10+
• InChIKey: XGYSNYQREFYUHN-MHWRWJLKSA-N
• XLogP: 5.94
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 87166450) is 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CNc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(CCCCCCCC(F)(F)C(F)(F)F)NC3=O)c(C)c1.

What is the InChIKey of 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is XGYSNYQREFYUHN-MHWRWJLKSA-N. The full InChI is InChI=1S/C27H37F5N4O3S/c1-19-17-21(33-3)18-20(2)22(19)10-16-40(38,39)36-14-12-25(13-15-36)24(37)34-23(35-25)9-7-5-4-6-8-11-26(28,29)27(30,31)32/h10,16-18,33H,4-9,11-15H2,1-3H3,(H,34,35,37)/b16-10+.

What are the key properties of 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 592.68 g/mol, XLogP of 5.94, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 87166450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).