8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene

C23H23F3N4O6S2 — CID 66816461

About 8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene

8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene (PubChem CID 66816461) has the molecular formula C23H23F3N4O6S2 and a molecular weight of 572.59 g/mol. Its IUPAC name is 8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene.

Molecular Properties

• Compound Name: 8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene
• PubChem CID: 66816461
• Molecular Formula: C23H23F3N4O6S2
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.10
• IUPAC Name: 8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene
• SMILES: Cc1cc(NS(=O)O)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C23H23F3N4O6S2/c1-15-13-18(29-37(32)33)6-5-16(15)7-12-38(34,35)30-10-8-22(9-11-30)21(31)27-20(28-22)17-3-2-4-19(14-17)36-23(24,25)26/h2-7,12-14,29H,8-11H2,1H3,(H,32,33)(H,27,28,31)
• InChIKey: PMLJMRBTXIUFAU-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 137.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene?

The IUPAC name of 8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene (CID 66816461) is 8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene.

What is the SMILES notation for 8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene?

The canonical SMILES for 8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene is Cc1cc(NS(=O)O)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.

What is the InChIKey of 8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene?

The InChIKey is PMLJMRBTXIUFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O6S2/c1-15-13-18(29-37(32)33)6-5-16(15)7-12-38(34,35)30-10-8-22(9-11-30)21(31)27-20(28-22)17-3-2-4-19(14-17)36-23(24,25)26/h2-7,12-14,29H,8-11H2,1H3,(H,32,33)(H,27,28,31).

What are the key properties of 8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene?

8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene has a molecular weight of 572.59 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[2-methyl-4-(sulfinoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene is sourced from PubChem (CID 66816461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).