2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide

C15H15F3N4O3S2 — CID 11304696

IUPAC2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCS(N)(=O)=O
InChIInChI=1S/C15H15F3N4O3S2/c1-14(2)12(23)22(13(26)21(14)5-6-27(20,24)25)10-4-3-9(8-19)11(7-10)15(16,17)18/h3-4,7H,5-6H2,1-2H3,(H2,20,24,25)
InChIKeyPPVKMZOFNGBPFQ-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.58
Rot. Bonds4

About 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide

2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide (PubChem CID 11304696) has the molecular formula C15H15F3N4O3S2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide
PubChem CID11304696
Molecular FormulaC15H15F3N4O3S2
Molecular Weight420.44 g/mol
Exact Mass420.05
IUPAC Name2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCS(N)(=O)=O
InChIInChI=1S/C15H15F3N4O3S2/c1-14(2)12(23)22(13(26)21(14)5-6-27(20,24)25)10-4-3-9(8-19)11(7-10)15(16,17)18/h3-4,7H,5-6H2,1-2H3,(H2,20,24,25)
InChIKeyPPVKMZOFNGBPFQ-UHFFFAOYSA-N
XLogP1.58
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide?
The IUPAC name of 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide (CID 11304696) is 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide.
What is the SMILES notation for 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide?
The canonical SMILES for 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCS(N)(=O)=O.
What is the InChIKey of 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide?
The InChIKey is PPVKMZOFNGBPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3S2/c1-14(2)12(23)22(13(26)21(14)5-6-27(20,24)25)10-4-3-9(8-19)11(7-10)15(16,17)18/h3-4,7H,5-6H2,1-2H3,(H2,20,24,25).
What are the key properties of 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide?
2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide has a molecular weight of 420.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]ethanesulfonamide is sourced from PubChem (CID 11304696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).