N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide

C13H17F9N2O5S3 — CID 123419630

IUPACN-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide
SMILESO=S(NS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C13H17F9N2O5S3/c14-10(15,11(16,17)30(25)23-31(26,27)13(20,21)22)12(18,19)32(28,29)24-6-5-8-3-1-2-4-9(8)7-24/h8-9,23H,1-7H2
InChIKeyHVGKERAKKXEWDS-UHFFFAOYSA-N
MW548.47 g/mol
LogP2.75
Rot. Bonds7

About N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide

N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide (PubChem CID 123419630) has the molecular formula C13H17F9N2O5S3 and a molecular weight of 548.47 g/mol. Its IUPAC name is N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide
PubChem CID123419630
Molecular FormulaC13H17F9N2O5S3
Molecular Weight548.47 g/mol
Exact Mass548.02
IUPAC NameN-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide
SMILESO=S(NS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C13H17F9N2O5S3/c14-10(15,11(16,17)30(25)23-31(26,27)13(20,21)22)12(18,19)32(28,29)24-6-5-8-3-1-2-4-9(8)7-24/h8-9,23H,1-7H2
InChIKeyHVGKERAKKXEWDS-UHFFFAOYSA-N
XLogP2.75
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide with MolForge

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58030645
bis[[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl]azanide
CID 58100556
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide
CID 58100557
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100584
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 58100585
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122728
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58122729
3-(Decahydroisoquinoline-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122735
methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58491336
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
2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 68166902
2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 68556205

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide (CID 123419630) is N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide is O=S(NS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.
What is the InChIKey of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide?
The InChIKey is HVGKERAKKXEWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F9N2O5S3/c14-10(15,11(16,17)30(25)23-31(26,27)13(20,21)22)12(18,19)32(28,29)24-6-5-8-3-1-2-4-9(8)7-24/h8-9,23H,1-7H2.
What are the key properties of N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide?
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide has a molecular weight of 548.47 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfinyl-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 123419630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).