6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid

C22H28FNO4S — CID 57106802

IUPAC6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid
SMILESO=C(O)CCCC=CC1CC2CCC1=C(NS(=O)(=O)CCc1cccc(F)c1)C2
InChIInChI=1S/C22H28FNO4S/c23-19-7-4-5-16(14-19)11-12-29(27,28)24-21-15-17-9-10-20(21)18(13-17)6-2-1-3-8-22(25)26/h2,4-7,14,17-18,24H,1,3,8-13,15H2,(H,25,26)
InChIKeyHQIKKZPKGLZBRF-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.17
Rot. Bonds10

About 6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid

6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid (PubChem CID 57106802) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is 6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid.

Molecular Properties

Compound Name6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid
PubChem CID57106802
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid
SMILESO=C(O)CCCC=CC1CC2CCC1=C(NS(=O)(=O)CCc1cccc(F)c1)C2
InChIInChI=1S/C22H28FNO4S/c23-19-7-4-5-16(14-19)11-12-29(27,28)24-21-15-17-9-10-20(21)18(13-17)6-2-1-3-8-22(25)26/h2,4-7,14,17-18,24H,1,3,8-13,15H2,(H,25,26)
InChIKeyHQIKKZPKGLZBRF-UHFFFAOYSA-N
XLogP4.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid?
The IUPAC name of 6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid (CID 57106802) is 6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid.
What is the SMILES notation for 6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid?
The canonical SMILES for 6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid is O=C(O)CCCC=CC1CC2CCC1=C(NS(=O)(=O)CCc1cccc(F)c1)C2.
What is the InChIKey of 6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid?
The InChIKey is HQIKKZPKGLZBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4S/c23-19-7-4-5-16(14-19)11-12-29(27,28)24-21-15-17-9-10-20(21)18(13-17)6-2-1-3-8-22(25)26/h2,4-7,14,17-18,24H,1,3,8-13,15H2,(H,25,26).
What are the key properties of 6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid?
6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid has a molecular weight of 421.53 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-1(6)-enyl]hex-5-enoic acid is sourced from PubChem (CID 57106802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).