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

C24H33NO4S — CID 56983940

IUPAC7-[3-[2-(3-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
SMILESCc1cccc(CCS(=O)(=O)NC2=C(CC=CCCCC(=O)O)C3CCC2CC3)c1
InChIInChI=1S/C24H33NO4S/c1-18-7-6-8-19(17-18)15-16-30(28,29)25-24-21-13-11-20(12-14-21)22(24)9-4-2-3-5-10-23(26)27/h2,4,6-8,17,20-21,25H,3,5,9-16H2,1H3,(H,26,27)
InChIKeyJJZGIBQBVXYFIP-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.73
Rot. Bonds11

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

7-[3-[2-(3-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid (PubChem CID 56983940) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is 7-[3-[2-(3-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[3-[2-(3-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
PubChem CID56983940
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Name7-[3-[2-(3-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid
SMILESCc1cccc(CCS(=O)(=O)NC2=C(CC=CCCCC(=O)O)C3CCC2CC3)c1
InChIInChI=1S/C24H33NO4S/c1-18-7-6-8-19(17-18)15-16-30(28,29)25-24-21-13-11-20(12-14-21)22(24)9-4-2-3-5-10-23(26)27/h2,4,6-8,17,20-21,25H,3,5,9-16H2,1H3,(H,26,27)
InChIKeyJJZGIBQBVXYFIP-UHFFFAOYSA-N
XLogP4.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.73
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-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid?
The IUPAC name of 7-[3-[2-(3-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid (CID 56983940) is 7-[3-[2-(3-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid.
What is the SMILES notation for 7-[3-[2-(3-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid?
The canonical SMILES for 7-[3-[2-(3-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid is Cc1cccc(CCS(=O)(=O)NC2=C(CC=CCCCC(=O)O)C3CCC2CC3)c1.
What is the InChIKey of 7-[3-[2-(3-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid?
The InChIKey is JJZGIBQBVXYFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-18-7-6-8-19(17-18)15-16-30(28,29)25-24-21-13-11-20(12-14-21)22(24)9-4-2-3-5-10-23(26)27/h2,4,6-8,17,20-21,25H,3,5,9-16H2,1H3,(H,26,27).
What are the key properties of 7-[3-[2-(3-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid?
7-[3-[2-(3-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid has a molecular weight of 431.60 g/mol, XLogP of 4.73, 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-methylphenyl)ethylsulfonylamino]-2-bicyclo[2.2.2]oct-2-enyl]hept-5-enoic acid is sourced from PubChem (CID 56983940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).