1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide

C14H24F6N2O7S3 — CID 58240402

IUPAC1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
SMILESCC(C)(O)CCN(S(C)(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C14H24F6N2O7S3/c1-11(2,23)7-10-22(30(3,24)25)32(28,29)14(19,20)12(15,16)13(17,18)31(26,27)21-8-5-4-6-9-21/h23H,4-10H2,1-3H3
InChIKeyOYSLGPDEMDKFJQ-UHFFFAOYSA-N
MW542.54 g/mol
LogP1.38
Rot. Bonds10

About 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide (PubChem CID 58240402) has the molecular formula C14H24F6N2O7S3 and a molecular weight of 542.54 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
PubChem CID58240402
Molecular FormulaC14H24F6N2O7S3
Molecular Weight542.54 g/mol
Exact Mass542.06
IUPAC Name1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
SMILESCC(C)(O)CCN(S(C)(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C14H24F6N2O7S3/c1-11(2,23)7-10-22(30(3,24)25)32(28,29)14(19,20)12(15,16)13(17,18)31(26,27)21-8-5-4-6-9-21/h23H,4-10H2,1-3H3
InChIKeyOYSLGPDEMDKFJQ-UHFFFAOYSA-N
XLogP1.38
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 51.38
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-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide (CID 58240402) is 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide is CC(C)(O)CCN(S(C)(=O)=O)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)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The InChIKey is OYSLGPDEMDKFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F6N2O7S3/c1-11(2,23)7-10-22(30(3,24)25)32(28,29)14(19,20)12(15,16)13(17,18)31(26,27)21-8-5-4-6-9-21/h23H,4-10H2,1-3H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-N-(3-hydroxy-3-methylbutyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide has a molecular weight of 542.54 g/mol, XLogP of 1.38, 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)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide is sourced from PubChem (CID 58240402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).