1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C14H21F9N2O7S3 — CID 88946950

IUPAC1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(C)(O)CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C14H21F9N2O7S3/c1-10(2,26)6-9-25(35(31,32)14(21,22)23)34(29,30)13(19,20)11(15,16)12(17,18)33(27,28)24-7-4-3-5-8-24/h26H,3-9H2,1-2H3
InChIKeyXWYZKCSKTLUPRH-UHFFFAOYSA-N
MW596.51 g/mol
LogP2.27
Rot. Bonds10

About 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 88946950) has the molecular formula C14H21F9N2O7S3 and a molecular weight of 596.51 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID88946950
Molecular FormulaC14H21F9N2O7S3
Molecular Weight596.51 g/mol
Exact Mass596.04
IUPAC Name1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(C)(O)CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C14H21F9N2O7S3/c1-10(2,26)6-9-25(35(31,32)14(21,22)23)34(29,30)13(19,20)11(15,16)12(17,18)33(27,28)24-7-4-3-5-8-24/h26H,3-9H2,1-2H3
InChIKeyXWYZKCSKTLUPRH-UHFFFAOYSA-N
XLogP2.27
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-Dimethylpropylsulfonyl)-4-(trifluoromethyl)piperidin-4-ol
CID 136540392
1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
CID 58240402
1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
CID 58240419
4-(4,4,5,5,6,6-Hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-2-methylbutan-2-ol
CID 58240452
1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 88946916
(2-Hydroxy-2-methylpropyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate
CID 89668148
(3-Hydroxy-3-methylbutyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate
CID 117717401
4-Methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-ol
CID 83058232
1-Propylsulfonyl-4-(trifluoromethyl)piperidin-4-ol
CID 109886326
1-Butylsulfonyl-4-(trifluoromethyl)piperidin-4-ol
CID 109886352
1-(3,3-Dimethylbutylsulfonyl)-4-(trifluoromethyl)piperidin-4-ol
CID 109886355
1-Ethylsulfonyl-4-(trifluoromethyl)piperidin-4-ol
CID 109917898

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 88946950) is 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is CC(C)(O)CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)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-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is XWYZKCSKTLUPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F9N2O7S3/c1-10(2,26)6-9-25(35(31,32)14(21,22)23)34(29,30)13(19,20)11(15,16)12(17,18)33(27,28)24-7-4-3-5-8-24/h26H,3-9H2,1-2H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 596.51 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 88946950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).