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

C25H32F3NO4S — CID 57051098

IUPAC7-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
SMILESCC1(C)C2CC(NS(=O)(=O)CCc3cccc(C(F)(F)F)c3)=C(CC=CCCCC(=O)O)C1C2
InChIInChI=1S/C25H32F3NO4S/c1-24(2)19-15-21(24)20(10-5-3-4-6-11-23(30)31)22(16-19)29-34(32,33)13-12-17-8-7-9-18(14-17)25(26,27)28/h3,5,7-9,14,19,21,29H,4,6,10-13,15-16H2,1-2H3,(H,30,31)
InChIKeyPORXAMGFIOBTHI-UHFFFAOYSA-N
MW499.60 g/mol
LogP5.69
Rot. Bonds11

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

7-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid (PubChem CID 57051098) has the molecular formula C25H32F3NO4S and a molecular weight of 499.60 g/mol. Its IUPAC name is 7-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
PubChem CID57051098
Molecular FormulaC25H32F3NO4S
Molecular Weight499.60 g/mol
Exact Mass499.20
IUPAC Name7-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
SMILESCC1(C)C2CC(NS(=O)(=O)CCc3cccc(C(F)(F)F)c3)=C(CC=CCCCC(=O)O)C1C2
InChIInChI=1S/C25H32F3NO4S/c1-24(2)19-15-21(24)20(10-5-3-4-6-11-23(30)31)22(16-19)29-34(32,33)13-12-17-8-7-9-18(14-17)25(26,27)28/h3,5,7-9,14,19,21,29H,4,6,10-13,15-16H2,1-2H3,(H,30,31)
InChIKeyPORXAMGFIOBTHI-UHFFFAOYSA-N
XLogP5.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.69
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-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
The IUPAC name of 7-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid (CID 57051098) is 7-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid.
What is the SMILES notation for 7-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
The canonical SMILES for 7-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid is CC1(C)C2CC(NS(=O)(=O)CCc3cccc(C(F)(F)F)c3)=C(CC=CCCCC(=O)O)C1C2.
What is the InChIKey of 7-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
The InChIKey is PORXAMGFIOBTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3NO4S/c1-24(2)19-15-21(24)20(10-5-3-4-6-11-23(30)31)22(16-19)29-34(32,33)13-12-17-8-7-9-18(14-17)25(26,27)28/h3,5,7-9,14,19,21,29H,4,6,10-13,15-16H2,1-2H3,(H,30,31).
What are the key properties of 7-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
7-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid has a molecular weight of 499.60 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6,6-dimethyl-3-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid is sourced from PubChem (CID 57051098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).