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

C19H13F4N3O3S2 — CID 46893688

IUPAC4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]1(CS(=O)(=O)c2ccc(F)cc2)NC(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H13F4N3O3S2/c1-18(10-31(28,29)14-6-3-12(20)4-7-14)16(27)26(17(30)25-18)13-5-2-11(9-24)15(8-13)19(21,22)23/h2-8H,10H2,1H3,(H,25,30)/t18-/m0/s1
InChIKeyNHQFRXLLSPQJSL-SFHVURJKSA-N
MW471.46 g/mol
LogP3.17
Rot. Bonds4

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

4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 46893688) has the molecular formula C19H13F4N3O3S2 and a molecular weight of 471.46 g/mol. Its IUPAC name is 4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID46893688
Molecular FormulaC19H13F4N3O3S2
Molecular Weight471.46 g/mol
Exact Mass471.03
IUPAC Name4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]1(CS(=O)(=O)c2ccc(F)cc2)NC(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H13F4N3O3S2/c1-18(10-31(28,29)14-6-3-12(20)4-7-14)16(27)26(17(30)25-18)13-5-2-11(9-24)15(8-13)19(21,22)23/h2-8H,10H2,1H3,(H,25,30)/t18-/m0/s1
InChIKeyNHQFRXLLSPQJSL-SFHVURJKSA-N
XLogP3.17
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 90768338
4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46893944
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(4R)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-3-methylsulfonyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162587618
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 139729824
4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
CID 22116921
4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 90791009
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139685194
4-(4-methyl-3-methylsulfonyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91244002

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 46893688) is 4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C[C@@]1(CS(=O)(=O)c2ccc(F)cc2)NC(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NHQFRXLLSPQJSL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H13F4N3O3S2/c1-18(10-31(28,29)14-6-3-12(20)4-7-14)16(27)26(17(30)25-18)13-5-2-11(9-24)15(8-13)19(21,22)23/h2-8H,10H2,1H3,(H,25,30)/t18-/m0/s1.
What are the key properties of 4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 471.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 46893688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).