4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C24H32F3N5O3S2 — CID 22562744

About 4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562744) has the molecular formula C24H32F3N5O3S2 and a molecular weight of 559.68 g/mol. Its IUPAC name is 4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22562744
• Molecular Formula: C24H32F3N5O3S2
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.19
• IUPAC Name: 4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1CN(S(C)(=O)=O)C(C)CN1CCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
• InChI: InChI=1S/C24H32F3N5O3S2/c1-16-15-31(37(5,34)35)17(2)14-29(16)10-6-7-11-30-22(36)32(21(33)23(30,3)4)19-9-8-18(13-28)20(12-19)24(25,26)27/h8-9,12,16-17H,6-7,10-11,14-15H2,1-5H3
• InChIKey: TYTLSQOYVMRXLH-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 87.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562744) is 4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1CN(S(C)(=O)=O)C(C)CN1CCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.

What is the InChIKey of 4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is TYTLSQOYVMRXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O3S2/c1-16-15-31(37(5,34)35)17(2)14-29(16)10-6-7-11-30-22(36)32(21(33)23(30,3)4)19-9-8-18(13-28)20(12-19)24(25,26)27/h8-9,12,16-17H,6-7,10-11,14-15H2,1-5H3.

What are the key properties of 4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 559.68 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).