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

C13H22F6N2O7S3 — CID 58240419

IUPAC1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
SMILESCC(C)(O)CN(S(C)(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C13H22F6N2O7S3/c1-10(2,22)9-21(29(3,23)24)31(27,28)13(18,19)11(14,15)12(16,17)30(25,26)20-7-5-4-6-8-20/h22H,4-9H2,1-3H3
InChIKeyGALAUSBCQBRKPK-UHFFFAOYSA-N
MW528.52 g/mol
LogP0.99
Rot. Bonds9

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

1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide (PubChem CID 58240419) has the molecular formula C13H22F6N2O7S3 and a molecular weight of 528.52 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
PubChem CID58240419
Molecular FormulaC13H22F6N2O7S3
Molecular Weight528.52 g/mol
Exact Mass528.05
IUPAC Name1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
SMILESCC(C)(O)CN(S(C)(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C13H22F6N2O7S3/c1-10(2,22)9-21(29(3,23)24)31(27,28)13(18,19)11(14,15)12(16,17)30(25,26)20-7-5-4-6-8-20/h22H,4-9H2,1-3H3
InChIKeyGALAUSBCQBRKPK-UHFFFAOYSA-N
XLogP0.99
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 50.99
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)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide (CID 58240419) is 1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide is CC(C)(O)CN(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-(2-hydroxy-2-methylpropyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The InChIKey is GALAUSBCQBRKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F6N2O7S3/c1-10(2,22)9-21(29(3,23)24)31(27,28)13(18,19)11(14,15)12(16,17)30(25,26)20-7-5-4-6-8-20/h22H,4-9H2,1-3H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide has a molecular weight of 528.52 g/mol, XLogP of 0.99, 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)-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide is sourced from PubChem (CID 58240419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).