4-[3-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]ethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C26H25F3N6O3S2 — CID 22563026

About 4-[3-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]ethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]ethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22563026) has the molecular formula C26H25F3N6O3S2 and a molecular weight of 590.65 g/mol. Its IUPAC name is 4-[3-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]ethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]ethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22563026
• Molecular Formula: C26H25F3N6O3S2
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.14
• IUPAC Name: 4-[3-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]ethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C26H25F3N6O3S2/c1-25(2)23(36)35(20-6-5-19(17-31)22(15-20)26(27,28)29)24(39)34(25)14-11-32-9-12-33(13-10-32)40(37,38)21-7-3-18(16-30)4-8-21/h3-8,15H,9-14H2,1-2H3
• InChIKey: IHZMAEZRINGWFA-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 111.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]ethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]ethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22563026) is 4-[3-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]ethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[3-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]ethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.

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

The InChIKey is IHZMAEZRINGWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O3S2/c1-25(2)23(36)35(20-6-5-19(17-31)22(15-20)26(27,28)29)24(39)34(25)14-11-32-9-12-33(13-10-32)40(37,38)21-7-3-18(16-30)4-8-21/h3-8,15H,9-14H2,1-2H3.

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

4-[3-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]ethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 590.65 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]ethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22563026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).