1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione

C13H10ClF3N2O5S — CID 47016332

IUPAC1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(CC(F)(F)F)C(=O)N1CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClF3N2O5S/c14-8-1-3-9(4-2-8)25(23,24)6-5-18-10(20)11(21)19(12(18)22)7-13(15,16)17/h1-4H,5-7H2
InChIKeyNIJKACQDAZTCCM-UHFFFAOYSA-N
MW398.75 g/mol
LogP1.47
Rot. Bonds5

About 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione

1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione (PubChem CID 47016332) has the molecular formula C13H10ClF3N2O5S and a molecular weight of 398.75 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
PubChem CID47016332
Molecular FormulaC13H10ClF3N2O5S
Molecular Weight398.75 g/mol
Exact Mass398.00
IUPAC Name1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(CC(F)(F)F)C(=O)N1CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClF3N2O5S/c14-8-1-3-9(4-2-8)25(23,24)6-5-18-10(20)11(21)19(12(18)22)7-13(15,16)17/h1-4H,5-7H2
InChIKeyNIJKACQDAZTCCM-UHFFFAOYSA-N
XLogP1.47
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.75
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione (CID 47016332) is 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione is O=C1C(=O)N(CC(F)(F)F)C(=O)N1CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione?
The InChIKey is NIJKACQDAZTCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O5S/c14-8-1-3-9(4-2-8)25(23,24)6-5-18-10(20)11(21)19(12(18)22)7-13(15,16)17/h1-4H,5-7H2.
What are the key properties of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione?
1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione has a molecular weight of 398.75 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 47016332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).