9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide

C24H33F3N4O3S2 — CID 11157043

About 9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide

9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide (PubChem CID 11157043) has the molecular formula C24H33F3N4O3S2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide.

Molecular Properties

• Compound Name: 9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide
• PubChem CID: 11157043
• Molecular Formula: C24H33F3N4O3S2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.19
• IUPAC Name: 9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide
• SMILES: CN(C)S(=O)(=O)CCCCCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
• InChI: InChI=1S/C24H33F3N4O3S2/c1-23(2)21(32)31(19-13-12-18(17-28)20(16-19)24(25,26)27)22(35)30(23)14-10-8-6-5-7-9-11-15-36(33,34)29(3)4/h12-13,16H,5-11,14-15H2,1-4H3
• InChIKey: RWAJOCIJOKQBGB-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 84.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide?

The IUPAC name of 9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide (CID 11157043) is 9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide.

What is the SMILES notation for 9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide?

The canonical SMILES for 9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide is CN(C)S(=O)(=O)CCCCCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.

What is the InChIKey of 9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide?

The InChIKey is RWAJOCIJOKQBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O3S2/c1-23(2)21(32)31(19-13-12-18(17-28)20(16-19)24(25,26)27)22(35)30(23)14-10-8-6-5-7-9-11-15-36(33,34)29(3)4/h12-13,16H,5-11,14-15H2,1-4H3.

What are the key properties of 9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide?

9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide has a molecular weight of 546.68 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide is sourced from PubChem (CID 11157043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).