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

C17H19F3N4O3S2 — CID 11236228

IUPAC4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCS(N)(=O)=O
InChIInChI=1S/C17H19F3N4O3S2/c1-16(2)14(25)24(15(28)23(16)7-3-4-8-29(22,26)27)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H2,22,26,27)
InChIKeyCKUVUKJYCLTZAY-UHFFFAOYSA-N
MW448.49 g/mol
LogP2.36
Rot. Bonds6

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

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide (PubChem CID 11236228) has the molecular formula C17H19F3N4O3S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide
PubChem CID11236228
Molecular FormulaC17H19F3N4O3S2
Molecular Weight448.49 g/mol
Exact Mass448.09
IUPAC Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCS(N)(=O)=O
InChIInChI=1S/C17H19F3N4O3S2/c1-16(2)14(25)24(15(28)23(16)7-3-4-8-29(22,26)27)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H2,22,26,27)
InChIKeyCKUVUKJYCLTZAY-UHFFFAOYSA-N
XLogP2.36
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide?
The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide (CID 11236228) is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide.
What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide?
The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCS(N)(=O)=O.
What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide?
The InChIKey is CKUVUKJYCLTZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3S2/c1-16(2)14(25)24(15(28)23(16)7-3-4-8-29(22,26)27)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H2,22,26,27).
What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide?
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide has a molecular weight of 448.49 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butane-1-sulfonamide is sourced from PubChem (CID 11236228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).