6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid

C22H28INO4S — CID 54400707

IUPAC6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESO=C(O)CCCC=CC1CC2CCC1C(NS(=O)(=O)C=Cc1ccc(I)cc1)C2
InChIInChI=1S/C22H28INO4S/c23-19-9-6-16(7-10-19)12-13-29(27,28)24-21-15-17-8-11-20(21)18(14-17)4-2-1-3-5-22(25)26/h2,4,6-7,9-10,12-13,17-18,20-21,24H,1,3,5,8,11,14-15H2,(H,25,26)
InChIKeyVNFQGFAOHBGADB-UHFFFAOYSA-N
MW529.44 g/mol
LogP4.80
Rot. Bonds9

About 6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid

6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (PubChem CID 54400707) has the molecular formula C22H28INO4S and a molecular weight of 529.44 g/mol. Its IUPAC name is 6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.

Molecular Properties

Compound Name6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
PubChem CID54400707
Molecular FormulaC22H28INO4S
Molecular Weight529.44 g/mol
Exact Mass529.08
IUPAC Name6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESO=C(O)CCCC=CC1CC2CCC1C(NS(=O)(=O)C=Cc1ccc(I)cc1)C2
InChIInChI=1S/C22H28INO4S/c23-19-9-6-16(7-10-19)12-13-29(27,28)24-21-15-17-8-11-20(21)18(14-17)4-2-1-3-5-22(25)26/h2,4,6-7,9-10,12-13,17-18,20-21,24H,1,3,5,8,11,14-15H2,(H,25,26)
InChIKeyVNFQGFAOHBGADB-UHFFFAOYSA-N
XLogP4.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[2-(4-iodophenyl)ethenylsulfonylamino]cyclopentyl]hex-5-enoic acid
CID 54270461
(E)-6-[3-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
CID 18798070
(E)-7-[2-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18798024
(E)-6-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]cyclopentyl]hex-5-enoic acid
CID 18798010
(E)-7-[2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylamino]cyclopentyl]hept-5-enoic acid
CID 18798004
6-[(1R,2R,4S)-6-[(4-bromophenoxy)sulfinylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
CID 54140532
(E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 18797971
7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid
CID 54408023
(E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18797878
6-[3-[[2-(3-bromophenyl)ethenylsulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 54446789
7-[3-[2-(4-nitrophenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54433260
(Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 67705181

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The IUPAC name of 6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (CID 54400707) is 6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.
What is the SMILES notation for 6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The canonical SMILES for 6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is O=C(O)CCCC=CC1CC2CCC1C(NS(=O)(=O)C=Cc1ccc(I)cc1)C2.
What is the InChIKey of 6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The InChIKey is VNFQGFAOHBGADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28INO4S/c23-19-9-6-16(7-10-19)12-13-29(27,28)24-21-15-17-8-11-20(21)18(14-17)4-2-1-3-5-22(25)26/h2,4,6-7,9-10,12-13,17-18,20-21,24H,1,3,5,8,11,14-15H2,(H,25,26).
What are the key properties of 6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid has a molecular weight of 529.44 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-(4-iodophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is sourced from PubChem (CID 54400707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).