3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C12H17F9N2O6S3 — CID 123826652

IUPAC3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(C1CCCNCC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F9N2O6S3/c1-7(8-3-2-5-22-6-4-8)30(24,25)10(15,16)9(13,14)11(17,18)31(26,27)23-32(28,29)12(19,20)21/h7-8,22-23H,2-6H2,1H3
InChIKeyVSKKQNIOGMXFOJ-UHFFFAOYSA-N
MW552.46 g/mol
LogP1.77
Rot. Bonds8

About 3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 123826652) has the molecular formula C12H17F9N2O6S3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID123826652
Molecular FormulaC12H17F9N2O6S3
Molecular Weight552.46 g/mol
Exact Mass552.01
IUPAC Name3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(C1CCCNCC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F9N2O6S3/c1-7(8-3-2-5-22-6-4-8)30(24,25)10(15,16)9(13,14)11(17,18)31(26,27)23-32(28,29)12(19,20)21/h7-8,22-23H,2-6H2,1H3
InChIKeyVSKKQNIOGMXFOJ-UHFFFAOYSA-N
XLogP1.77
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[1,1,2,2,3,3-Hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane
CID 91438526
1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 123388148
4-[1-[1,1,2,2,3,3-Hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane
CID 123923134
4-Fluoro-4-(methylsulfonylmethyl)azepane
CID 84677097
4-Fluoro-4-(2-methylsulfonylethyl)azepane
CID 103983799
4-(3-Ethylsulfonylpropyl)-4-fluoroazepane
CID 103984016
4-Fluoro-4-(2-propylsulfonylethyl)azepane
CID 106735964
4-(2-Tert-butylsulfonylethyl)-4-fluoroazepane
CID 106735965
4-(2-Ethylsulfonylethyl)-4-fluoroazepane
CID 106735966
4-Fluoro-4-(2-propan-2-ylsulfonylethyl)azepane
CID 106735967

Frequently Asked Questions

What is the IUPAC name of 3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 123826652) is 3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is CC(C1CCCNCC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is VSKKQNIOGMXFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F9N2O6S3/c1-7(8-3-2-5-22-6-4-8)30(24,25)10(15,16)9(13,14)11(17,18)31(26,27)23-32(28,29)12(19,20)21/h7-8,22-23H,2-6H2,1H3.
What are the key properties of 3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 552.46 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 123826652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).