4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide

C25H27F3N4O4S2 — CID 88561425

IUPAC4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1
InChIInChI=1S/C25H27F3N4O4S2/c1-16(2)30-38(34,35)20-10-8-19(9-11-20)36-13-5-12-31-23(37)32(22(33)24(31,3)4)18-7-6-17(15-29)21(14-18)25(26,27)28/h6-11,14,16,30H,5,12-13H2,1-4H3
InChIKeyLYZSJMFHKYZYJD-UHFFFAOYSA-N
MW568.64 g/mol
LogP4.44
Rot. Bonds9

About 4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide

4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide (PubChem CID 88561425) has the molecular formula C25H27F3N4O4S2 and a molecular weight of 568.64 g/mol. Its IUPAC name is 4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide
PubChem CID88561425
Molecular FormulaC25H27F3N4O4S2
Molecular Weight568.64 g/mol
Exact Mass568.14
IUPAC Name4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1
InChIInChI=1S/C25H27F3N4O4S2/c1-16(2)30-38(34,35)20-10-8-19(9-11-20)36-13-5-12-31-23(37)32(22(33)24(31,3)4)18-7-6-17(15-29)21(14-18)25(26,27)28/h6-11,14,16,30H,5,12-13H2,1-4H3
InChIKeyLYZSJMFHKYZYJD-UHFFFAOYSA-N
XLogP4.44
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide (CID 88561425) is 4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1.
What is the InChIKey of 4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is LYZSJMFHKYZYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S2/c1-16(2)30-38(34,35)20-10-8-19(9-11-20)36-13-5-12-31-23(37)32(22(33)24(31,3)4)18-7-6-17(15-29)21(14-18)25(26,27)28/h6-11,14,16,30H,5,12-13H2,1-4H3.
What are the key properties of 4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide?
4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 568.64 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 88561425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).