7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid

C22H26FNO4S — CID 57064028

IUPAC7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2cccc(F)c2)C2C=CC1C2
InChIInChI=1S/C22H26FNO4S/c23-19-7-5-6-16(14-19)12-13-29(27,28)24-22-18-11-10-17(15-18)20(22)8-3-1-2-4-9-21(25)26/h1,3,5-7,10-11,14,17-18,24H,2,4,8-9,12-13,15H2,(H,25,26)
InChIKeyWUFWACCLEXVFHT-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.95
Rot. Bonds11

About 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid

7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid (PubChem CID 57064028) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid
PubChem CID57064028
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2cccc(F)c2)C2C=CC1C2
InChIInChI=1S/C22H26FNO4S/c23-19-7-5-6-16(14-19)12-13-29(27,28)24-22-18-11-10-17(15-18)20(22)8-3-1-2-4-9-21(25)26/h1,3,5-7,10-11,14,17-18,24H,2,4,8-9,12-13,15H2,(H,25,26)
InChIKeyWUFWACCLEXVFHT-UHFFFAOYSA-N
XLogP3.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.95
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 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid?
The IUPAC name of 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid (CID 57064028) is 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid.
What is the SMILES notation for 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid?
The canonical SMILES for 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid is O=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2cccc(F)c2)C2C=CC1C2.
What is the InChIKey of 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid?
The InChIKey is WUFWACCLEXVFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c23-19-7-5-6-16(14-19)12-13-29(27,28)24-22-18-11-10-17(15-18)20(22)8-3-1-2-4-9-21(25)26/h1,3,5-7,10-11,14,17-18,24H,2,4,8-9,12-13,15H2,(H,25,26).
What are the key properties of 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid?
7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid has a molecular weight of 419.52 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.1]hepta-2,5-dienyl]hept-5-enoic acid is sourced from PubChem (CID 57064028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).