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

C23H31NO4S — CID 57049159

IUPAC7-[3-(2-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2ccccc2)C2CCC1CC2
InChIInChI=1S/C23H31NO4S/c25-22(26)11-7-2-1-6-10-21-19-12-14-20(15-13-19)23(21)24-29(27,28)17-16-18-8-4-3-5-9-18/h1,3-6,8-9,19-20,24H,2,7,10-17H2,(H,25,26)
InChIKeyJRCZVMFKFYIMMF-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.42
Rot. Bonds11

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

7-[3-(2-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid (PubChem CID 57049159) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is 7-[3-(2-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[3-(2-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
PubChem CID57049159
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name7-[3-(2-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2ccccc2)C2CCC1CC2
InChIInChI=1S/C23H31NO4S/c25-22(26)11-7-2-1-6-10-21-19-12-14-20(15-13-19)23(21)24-29(27,28)17-16-18-8-4-3-5-9-18/h1,3-6,8-9,19-20,24H,2,7,10-17H2,(H,25,26)
InChIKeyJRCZVMFKFYIMMF-UHFFFAOYSA-N
XLogP4.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.42
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-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid?
The IUPAC name of 7-[3-(2-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid (CID 57049159) is 7-[3-(2-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid.
What is the SMILES notation for 7-[3-(2-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid?
The canonical SMILES for 7-[3-(2-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid is O=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2ccccc2)C2CCC1CC2.
What is the InChIKey of 7-[3-(2-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid?
The InChIKey is JRCZVMFKFYIMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c25-22(26)11-7-2-1-6-10-21-19-12-14-20(15-13-19)23(21)24-29(27,28)17-16-18-8-4-3-5-9-18/h1,3-6,8-9,19-20,24H,2,7,10-17H2,(H,25,26).
What are the key properties of 7-[3-(2-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid?
7-[3-(2-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid has a molecular weight of 417.57 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-phenylethylsulfonylamino)-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid is sourced from PubChem (CID 57049159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).