2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide

C12H15F7N2O4S — CID 90592699

IUPAC2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H15F7N2O4S/c1-20-8(22)6-26(24,25)7-2-4-21(5-3-7)9(23)10(13,14)11(15,16)12(17,18)19/h7H,2-6H2,1H3,(H,20,22)
InChIKeyLSRPHQASZITKIM-UHFFFAOYSA-N
MW416.32 g/mol
LogP0.97
Rot. Bonds5

About 2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide

2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide (PubChem CID 90592699) has the molecular formula C12H15F7N2O4S and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
PubChem CID90592699
Molecular FormulaC12H15F7N2O4S
Molecular Weight416.32 g/mol
Exact Mass416.06
IUPAC Name2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H15F7N2O4S/c1-20-8(22)6-26(24,25)7-2-4-21(5-3-7)9(23)10(13,14)11(15,16)12(17,18)19/h7H,2-6H2,1H3,(H,20,22)
InChIKeyLSRPHQASZITKIM-UHFFFAOYSA-N
XLogP0.97
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide?
The IUPAC name of 2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide (CID 90592699) is 2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide.
What is the SMILES notation for 2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide?
The canonical SMILES for 2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide is CNC(=O)CS(=O)(=O)C1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide?
The InChIKey is LSRPHQASZITKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F7N2O4S/c1-20-8(22)6-26(24,25)7-2-4-21(5-3-7)9(23)10(13,14)11(15,16)12(17,18)19/h7H,2-6H2,1H3,(H,20,22).
What are the key properties of 2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide?
2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide has a molecular weight of 416.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-4-yl]sulfonyl-N-methylacetamide is sourced from PubChem (CID 90592699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).