3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione

C21H26F3NO5S — CID 147397736

IUPAC3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione
SMILESC[C@@H](CS(=O)(=O)CC/C=C/CC1CCC(=O)NC1=O)c1ccc(F)c(OCC(F)F)c1
InChIInChI=1S/C21H26F3NO5S/c1-14(16-6-8-17(22)18(11-16)30-12-19(23)24)13-31(28,29)10-4-2-3-5-15-7-9-20(26)25-21(15)27/h2-3,6,8,11,14-15,19H,4-5,7,9-10,12-13H2,1H3,(H,25,26,27)/b3-2+/t14-,15?/m0/s1
InChIKeyDOCWUVQIFKTVKS-WDVJJYHLSA-N
MW461.50 g/mol
LogP3.38
Rot. Bonds11

About 3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione

3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione (PubChem CID 147397736) has the molecular formula C21H26F3NO5S and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione
PubChem CID147397736
Molecular FormulaC21H26F3NO5S
Molecular Weight461.50 g/mol
Exact Mass461.15
IUPAC Name3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione
SMILESC[C@@H](CS(=O)(=O)CC/C=C/CC1CCC(=O)NC1=O)c1ccc(F)c(OCC(F)F)c1
InChIInChI=1S/C21H26F3NO5S/c1-14(16-6-8-17(22)18(11-16)30-12-19(23)24)13-31(28,29)10-4-2-3-5-15-7-9-20(26)25-21(15)27/h2-3,6,8,11,14-15,19H,4-5,7,9-10,12-13H2,1H3,(H,25,26,27)/b3-2+/t14-,15?/m0/s1
InChIKeyDOCWUVQIFKTVKS-WDVJJYHLSA-N
XLogP3.38
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione?
The IUPAC name of 3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione (CID 147397736) is 3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione?
The canonical SMILES for 3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione is C[C@@H](CS(=O)(=O)CC/C=C/CC1CCC(=O)NC1=O)c1ccc(F)c(OCC(F)F)c1.
What is the InChIKey of 3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione?
The InChIKey is DOCWUVQIFKTVKS-WDVJJYHLSA-N. The full InChI is InChI=1S/C21H26F3NO5S/c1-14(16-6-8-17(22)18(11-16)30-12-19(23)24)13-31(28,29)10-4-2-3-5-15-7-9-20(26)25-21(15)27/h2-3,6,8,11,14-15,19H,4-5,7,9-10,12-13H2,1H3,(H,25,26,27)/b3-2+/t14-,15?/m0/s1.
What are the key properties of 3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione?
3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione has a molecular weight of 461.50 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione is sourced from PubChem (CID 147397736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).