7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide

C22H29F3N4O3S2 — CID 11398247

About 7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide

7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide (PubChem CID 11398247) has the molecular formula C22H29F3N4O3S2 and a molecular weight of 518.63 g/mol. Its IUPAC name is 7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide.

Molecular Properties

• Compound Name: 7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide
• PubChem CID: 11398247
• Molecular Formula: C22H29F3N4O3S2
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.16
• IUPAC Name: 7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide
• SMILES: CN(C)S(=O)(=O)CCCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
• InChI: InChI=1S/C22H29F3N4O3S2/c1-21(2)19(30)29(17-11-10-16(15-26)18(14-17)22(23,24)25)20(33)28(21)12-8-6-5-7-9-13-34(31,32)27(3)4/h10-11,14H,5-9,12-13H2,1-4H3
• InChIKey: RFADMXFMANTBLA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 84.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	4.13
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 7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide?

The IUPAC name of 7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide (CID 11398247) is 7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide.

What is the SMILES notation for 7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide?

The canonical SMILES for 7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide is CN(C)S(=O)(=O)CCCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.

What is the InChIKey of 7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide?

The InChIKey is RFADMXFMANTBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O3S2/c1-21(2)19(30)29(17-11-10-16(15-26)18(14-17)22(23,24)25)20(33)28(21)12-8-6-5-7-9-13-34(31,32)27(3)4/h10-11,14H,5-9,12-13H2,1-4H3.

What are the key properties of 7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide?

7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide has a molecular weight of 518.63 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide is sourced from PubChem (CID 11398247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).