3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C13H17F9N2O6S3 — CID 59503001

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1)C(F)(F)F
InChIInChI=1S/C13H17F9N2O6S3/c14-10(15,11(16,17)31(25,26)23-32(27,28)13(20,21)22)12(18,19)33(29,30)24-6-5-8-3-1-2-4-9(8)7-24/h8-9,23H,1-7H2
InChIKeyQGOUEMLOUNMLNE-UHFFFAOYSA-N
MW564.47 g/mol
LogP2.42
Rot. Bonds7

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 59503001) has the molecular formula C13H17F9N2O6S3 and a molecular weight of 564.47 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID59503001
Molecular FormulaC13H17F9N2O6S3
Molecular Weight564.47 g/mol
Exact Mass564.01
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1)C(F)(F)F
InChIInChI=1S/C13H17F9N2O6S3/c14-10(15,11(16,17)31(25,26)23-32(27,28)13(20,21)22)12(18,19)33(29,30)24-6-5-8-3-1-2-4-9(8)7-24/h8-9,23H,1-7H2
InChIKeyQGOUEMLOUNMLNE-UHFFFAOYSA-N
XLogP2.42
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide 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 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 59503001) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1)C(F)(F)F.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is QGOUEMLOUNMLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F9N2O6S3/c14-10(15,11(16,17)31(25,26)23-32(27,28)13(20,21)22)12(18,19)33(29,30)24-6-5-8-3-1-2-4-9(8)7-24/h8-9,23H,1-7H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 564.47 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 59503001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).