1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione

C19H23F3N2O5S — CID 153172913

IUPAC1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CC/C=C/CN1CC(=O)NC1=O)c1ccc(F)c(OCC(F)F)c1
InChIInChI=1S/C19H23F3N2O5S/c1-13(14-5-6-15(20)16(9-14)29-11-17(21)22)12-30(27,28)8-4-2-3-7-24-10-18(25)23-19(24)26/h2-3,5-6,9,13,17H,4,7-8,10-12H2,1H3,(H,23,25,26)/b3-2+/t13-/m0/s1
InChIKeyWEOVJCFENMRPAY-IBUXWKBASA-N
MW448.46 g/mol
LogP2.49
Rot. Bonds11

About 1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione

1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione (PubChem CID 153172913) has the molecular formula C19H23F3N2O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
PubChem CID153172913
Molecular FormulaC19H23F3N2O5S
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC Name1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CC/C=C/CN1CC(=O)NC1=O)c1ccc(F)c(OCC(F)F)c1
InChIInChI=1S/C19H23F3N2O5S/c1-13(14-5-6-15(20)16(9-14)29-11-17(21)22)12-30(27,28)8-4-2-3-7-24-10-18(25)23-19(24)26/h2-3,5-6,9,13,17H,4,7-8,10-12H2,1H3,(H,23,25,26)/b3-2+/t13-/m0/s1
InChIKeyWEOVJCFENMRPAY-IBUXWKBASA-N
XLogP2.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione (CID 153172913) is 1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione is C[C@@H](CS(=O)(=O)CC/C=C/CN1CC(=O)NC1=O)c1ccc(F)c(OCC(F)F)c1.
What is the InChIKey of 1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione?
The InChIKey is WEOVJCFENMRPAY-IBUXWKBASA-N. The full InChI is InChI=1S/C19H23F3N2O5S/c1-13(14-5-6-15(20)16(9-14)29-11-17(21)22)12-30(27,28)8-4-2-3-7-24-10-18(25)23-19(24)26/h2-3,5-6,9,13,17H,4,7-8,10-12H2,1H3,(H,23,25,26)/b3-2+/t13-/m0/s1.
What are the key properties of 1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione?
1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione has a molecular weight of 448.46 g/mol, XLogP of 2.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione is sourced from PubChem (CID 153172913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).