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

C28H29F3N6O3S2 — CID 22562809

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

4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562809) has the molecular formula C28H29F3N6O3S2 and a molecular weight of 618.71 g/mol. Its IUPAC name is 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22562809
• Molecular Formula: C28H29F3N6O3S2
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.17
• IUPAC Name: 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-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)N1CCCCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C28H29F3N6O3S2/c1-27(2)25(38)37(22-8-7-21(19-33)24(17-22)28(29,30)31)26(41)36(27)12-4-3-11-34-13-15-35(16-14-34)42(39,40)23-9-5-20(18-32)6-10-23/h5-10,17H,3-4,11-16H2,1-2H3
• InChIKey: TYZJIVVEOUUCBO-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 111.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562809) is 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-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)N1CCCCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.

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

The InChIKey is TYZJIVVEOUUCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3S2/c1-27(2)25(38)37(22-8-7-21(19-33)24(17-22)28(29,30)31)26(41)36(27)12-4-3-11-34-13-15-35(16-14-34)42(39,40)23-9-5-20(18-32)6-10-23/h5-10,17H,3-4,11-16H2,1-2H3.

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

4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 618.71 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).