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

C13H19F9N2O7S3 — CID 88946916

IUPAC1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(C)(O)CN(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/C13H19F9N2O7S3/c1-9(2,25)8-24(34(30,31)13(20,21)22)33(28,29)12(18,19)10(14,15)11(16,17)32(26,27)23-6-4-3-5-7-23/h25H,3-8H2,1-2H3
InChIKeySDBLVPNGRAHBCY-UHFFFAOYSA-N
MW582.49 g/mol
LogP1.88
Rot. Bonds9

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

1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 88946916) has the molecular formula C13H19F9N2O7S3 and a molecular weight of 582.49 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID88946916
Molecular FormulaC13H19F9N2O7S3
Molecular Weight582.49 g/mol
Exact Mass582.02
IUPAC Name1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(C)(O)CN(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/C13H19F9N2O7S3/c1-9(2,25)8-24(34(30,31)13(20,21)22)33(28,29)12(18,19)10(14,15)11(16,17)32(26,27)23-6-4-3-5-7-23/h25H,3-8H2,1-2H3
InChIKeySDBLVPNGRAHBCY-UHFFFAOYSA-N
XLogP1.88
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.49
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 88946916) is 1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is CC(C)(O)CN(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-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is SDBLVPNGRAHBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F9N2O7S3/c1-9(2,25)8-24(34(30,31)13(20,21)22)33(28,29)12(18,19)10(14,15)11(16,17)32(26,27)23-6-4-3-5-7-23/h25H,3-8H2,1-2H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 582.49 g/mol, XLogP of 1.88, 9 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-(2-hydroxy-2-methylpropyl)-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 88946916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).