1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide

C9H14F6N2O6S3 — CID 59801423

IUPAC1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C9H14F6N2O6S3/c1-24(18,19)16-25(20,21)8(12,13)7(10,11)9(14,15)26(22,23)17-5-3-2-4-6-17/h16H,2-6H2,1H3
InChIKeySNRUQXLOLCZEGJ-UHFFFAOYSA-N
MW456.41 g/mol
LogP0.50
Rot. Bonds7

About 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide (PubChem CID 59801423) has the molecular formula C9H14F6N2O6S3 and a molecular weight of 456.41 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
PubChem CID59801423
Molecular FormulaC9H14F6N2O6S3
Molecular Weight456.41 g/mol
Exact Mass455.99
IUPAC Name1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C9H14F6N2O6S3/c1-24(18,19)16-25(20,21)8(12,13)7(10,11)9(14,15)26(22,23)17-5-3-2-4-6-17/h16H,2-6H2,1H3
InChIKeySNRUQXLOLCZEGJ-UHFFFAOYSA-N
XLogP0.50
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 12184311
1-Methyl-1-propylpiperidin-1-ium Bis((trifluoromethyl)sulfonyl)amide
CID 16726630
1-Hexyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)amide
CID 129846499
1-Ethyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 129858872
N-pentyl-N-ethylpiperidinium-bis(trifluoromethylsulfonyl)imide
CID 134716464
4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 56973024
1,1,2,2,3,3-Hexafluoro-3-(piperidin-1-ylsulfonyl)propane-1-sulfonic acid
CID 23144941
1-[3,3-Difluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine
CID 57616841
1,1,1-trifluoro-N-(piperidin-1-ylsulfonylmethylsulfonyl)methanesulfonamide
CID 57896051
(1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide
CID 57981554
1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 57981555
1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide
CID 58031149

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide (CID 59801423) is 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide is CS(=O)(=O)NS(=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-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The InChIKey is SNRUQXLOLCZEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6N2O6S3/c1-24(18,19)16-25(20,21)8(12,13)7(10,11)9(14,15)26(22,23)17-5-3-2-4-6-17/h16H,2-6H2,1H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide has a molecular weight of 456.41 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-piperidin-1-ylsulfonylpropane-1-sulfonamide is sourced from PubChem (CID 59801423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).