7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid

C23H30FNO4S — CID 57084378

IUPAC7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2cccc(F)c2)C2CCC1CC2
InChIInChI=1S/C23H30FNO4S/c24-20-7-5-6-17(16-20)14-15-30(28,29)25-23-19-12-10-18(11-13-19)21(23)8-3-1-2-4-9-22(26)27/h1,3,5-7,16,18-19,25H,2,4,8-15H2,(H,26,27)
InChIKeyHJZVMXLNOOYSMV-UHFFFAOYSA-N
MW435.56 g/mol
LogP4.56
Rot. Bonds11

About 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid

7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid (PubChem CID 57084378) has the molecular formula C23H30FNO4S and a molecular weight of 435.56 g/mol. Its IUPAC name is 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
PubChem CID57084378
Molecular FormulaC23H30FNO4S
Molecular Weight435.56 g/mol
Exact Mass435.19
IUPAC Name7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2cccc(F)c2)C2CCC1CC2
InChIInChI=1S/C23H30FNO4S/c24-20-7-5-6-17(16-20)14-15-30(28,29)25-23-19-12-10-18(11-13-19)21(23)8-3-1-2-4-9-22(26)27/h1,3,5-7,16,18-19,25H,2,4,8-15H2,(H,26,27)
InChIKeyHJZVMXLNOOYSMV-UHFFFAOYSA-N
XLogP4.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.56
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[2.2.2]oct-2-enyl]hept-5-enoic acid?
The IUPAC name of 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid (CID 57084378) is 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid.
What is the SMILES notation for 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid?
The canonical SMILES for 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid is O=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2cccc(F)c2)C2CCC1CC2.
What is the InChIKey of 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid?
The InChIKey is HJZVMXLNOOYSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO4S/c24-20-7-5-6-17(16-20)14-15-30(28,29)25-23-19-12-10-18(11-13-19)21(23)8-3-1-2-4-9-22(26)27/h1,3,5-7,16,18-19,25H,2,4,8-15H2,(H,26,27).
What are the key properties of 7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid?
7-[3-[2-(3-fluorophenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid has a molecular weight of 435.56 g/mol, XLogP of 4.56, 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[2.2.2]oct-2-enyl]hept-5-enoic acid is sourced from PubChem (CID 57084378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).