4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C20H15F4N3O5S3 — CID 46893944

About 4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 46893944) has the molecular formula C20H15F4N3O5S3 and a molecular weight of 549.55 g/mol. Its IUPAC name is 4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 46893944
• Molecular Formula: C20H15F4N3O5S3
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.01
• IUPAC Name: 4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C[C@@]1(CS(=O)(=O)c2ccc(F)cc2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1S(C)(=O)=O
• InChI: InChI=1S/C20H15F4N3O5S3/c1-19(11-35(31,32)15-7-4-13(21)5-8-15)17(28)26(18(33)27(19)34(2,29)30)14-6-3-12(10-25)16(9-14)20(22,23)24/h3-9H,11H2,1-2H3/t19-/m1/s1
• InChIKey: GSLQKPGYNUQXJV-LJQANCHMSA-N
• XLogP: 2.84
• TPSA: 115.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	2.84
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-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 46893944) is 4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C[C@@]1(CS(=O)(=O)c2ccc(F)cc2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1S(C)(=O)=O.

What is the InChIKey of 4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is GSLQKPGYNUQXJV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15F4N3O5S3/c1-19(11-35(31,32)15-7-4-13(21)5-8-15)17(28)26(18(33)27(19)34(2,29)30)14-6-3-12(10-25)16(9-14)20(22,23)24/h3-9H,11H2,1-2H3/t19-/m1/s1.

What are the key properties of 4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 549.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 46893944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).