7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid

C24H32FNO4S — CID 57145784

IUPAC7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
SMILESCC1(C)C2CC(NS(=O)(=O)CCc3ccc(F)cc3)=C(CC=CCCCC(=O)O)C1C2
InChIInChI=1S/C24H32FNO4S/c1-24(2)18-15-21(24)20(7-5-3-4-6-8-23(27)28)22(16-18)26-31(29,30)14-13-17-9-11-19(25)12-10-17/h3,5,9-12,18,21,26H,4,6-8,13-16H2,1-2H3,(H,27,28)
InChIKeyOAQHKZXPZKJJOE-UHFFFAOYSA-N
MW449.59 g/mol
LogP4.81
Rot. Bonds11

About 7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid

7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid (PubChem CID 57145784) has the molecular formula C24H32FNO4S and a molecular weight of 449.59 g/mol. Its IUPAC name is 7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
PubChem CID57145784
Molecular FormulaC24H32FNO4S
Molecular Weight449.59 g/mol
Exact Mass449.20
IUPAC Name7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
SMILESCC1(C)C2CC(NS(=O)(=O)CCc3ccc(F)cc3)=C(CC=CCCCC(=O)O)C1C2
InChIInChI=1S/C24H32FNO4S/c1-24(2)18-15-21(24)20(7-5-3-4-6-8-23(27)28)22(16-18)26-31(29,30)14-13-17-9-11-19(25)12-10-17/h3,5,9-12,18,21,26H,4,6-8,13-16H2,1-2H3,(H,27,28)
InChIKeyOAQHKZXPZKJJOE-UHFFFAOYSA-N
XLogP4.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.81
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'}

Analyze 7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
The IUPAC name of 7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid (CID 57145784) is 7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid.
What is the SMILES notation for 7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
The canonical SMILES for 7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid is CC1(C)C2CC(NS(=O)(=O)CCc3ccc(F)cc3)=C(CC=CCCCC(=O)O)C1C2.
What is the InChIKey of 7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
The InChIKey is OAQHKZXPZKJJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO4S/c1-24(2)18-15-21(24)20(7-5-3-4-6-8-23(27)28)22(16-18)26-31(29,30)14-13-17-9-11-19(25)12-10-17/h3,5,9-12,18,21,26H,4,6-8,13-16H2,1-2H3,(H,27,28).
What are the key properties of 7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid has a molecular weight of 449.59 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(4-fluorophenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid is sourced from PubChem (CID 57145784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).