1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione

C22H31FN2O5S — CID 147111451

IUPAC1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
SMILESCC(C)COc1cc(C(C)(C)CS(=O)(=O)CC/C=C/CN2CC(=O)NC2=O)ccc1F
InChIInChI=1S/C22H31FN2O5S/c1-16(2)14-30-19-12-17(8-9-18(19)23)22(3,4)15-31(28,29)11-7-5-6-10-25-13-20(26)24-21(25)27/h5-6,8-9,12,16H,7,10-11,13-15H2,1-4H3,(H,24,26,27)/b6-5+
InChIKeyBMOXBOPPBTTWCD-AATRIKPKSA-N
MW454.56 g/mol
LogP3.05
Rot. Bonds11

About 1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione

1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione (PubChem CID 147111451) has the molecular formula C22H31FN2O5S and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
PubChem CID147111451
Molecular FormulaC22H31FN2O5S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC Name1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
SMILESCC(C)COc1cc(C(C)(C)CS(=O)(=O)CC/C=C/CN2CC(=O)NC2=O)ccc1F
InChIInChI=1S/C22H31FN2O5S/c1-16(2)14-30-19-12-17(8-9-18(19)23)22(3,4)15-31(28,29)11-7-5-6-10-25-13-20(26)24-21(25)27/h5-6,8-9,12,16H,7,10-11,13-15H2,1-4H3,(H,24,26,27)/b6-5+
InChIKeyBMOXBOPPBTTWCD-AATRIKPKSA-N
XLogP3.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.05
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-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione (CID 147111451) is 1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione is CC(C)COc1cc(C(C)(C)CS(=O)(=O)CC/C=C/CN2CC(=O)NC2=O)ccc1F.
What is the InChIKey of 1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione?
The InChIKey is BMOXBOPPBTTWCD-AATRIKPKSA-N. The full InChI is InChI=1S/C22H31FN2O5S/c1-16(2)14-30-19-12-17(8-9-18(19)23)22(3,4)15-31(28,29)11-7-5-6-10-25-13-20(26)24-21(25)27/h5-6,8-9,12,16H,7,10-11,13-15H2,1-4H3,(H,24,26,27)/b6-5+.
What are the key properties of 1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione?
1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione has a molecular weight of 454.56 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-[2-[4-fluoro-3-(2-methylpropoxy)phenyl]-2-methylpropyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione is sourced from PubChem (CID 147111451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).