1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide

C9H11F9N2O4S2 — CID 58031149

IUPAC1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide
SMILESO=S(=O)(NC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C9H11F9N2O4S2/c10-6(11,7(12,13)25(21,22)19-9(16,17)18)8(14,15)26(23,24)20-4-2-1-3-5-20/h19H,1-5H2
InChIKeySJIJOXLCNXHTNW-UHFFFAOYSA-N
MW446.31 g/mol
LogP2.06
Rot. Bonds6

About 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide (PubChem CID 58031149) has the molecular formula C9H11F9N2O4S2 and a molecular weight of 446.31 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide
PubChem CID58031149
Molecular FormulaC9H11F9N2O4S2
Molecular Weight446.31 g/mol
Exact Mass446.00
IUPAC Name1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide
SMILESO=S(=O)(NC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C9H11F9N2O4S2/c10-6(11,7(12,13)25(21,22)19-9(16,17)18)8(14,15)26(23,24)20-4-2-1-3-5-20/h19H,1-5H2
InChIKeySJIJOXLCNXHTNW-UHFFFAOYSA-N
XLogP2.06
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 12184311
1-Methyl-1-propylpiperidin-1-ium Bis((trifluoromethyl)sulfonyl)amide
CID 16726630
1-Ethyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 129858872
N-pentyl-N-ethylpiperidinium-bis(trifluoromethylsulfonyl)imide
CID 134716464
4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 56973024
1,1,2,2,3,3-Hexafluoro-3-(piperidin-1-ylsulfonyl)propane-1-sulfonic acid
CID 23144941
1,1,1-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfonyl)methanesulfonamide
CID 57896051
(1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide
CID 57981554
1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 57981555
(1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide
CID 58051951
1-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)piperidine
CID 58108244
1-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)piperidine
CID 58240386

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide (CID 58031149) is 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide is O=S(=O)(NC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide?
The InChIKey is SJIJOXLCNXHTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F9N2O4S2/c10-6(11,7(12,13)25(21,22)19-9(16,17)18)8(14,15)26(23,24)20-4-2-1-3-5-20/h19H,1-5H2.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide has a molecular weight of 446.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide is sourced from PubChem (CID 58031149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).