2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide

C15H23F8N3O8S3 — CID 91568106

IUPAC2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide
SMILESCCCN(CCO)C(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C15H23F8N3O8S3/c1-2-6-25(9-10-27)11(28)12(16,17)35(29,30)24-36(31,32)14(20,21)13(18,19)15(22,23)37(33,34)26-7-4-3-5-8-26/h24,27H,2-10H2,1H3
InChIKeyNNLHRVDVUUSCNQ-UHFFFAOYSA-N
MW621.55 g/mol
LogP0.70
Rot. Bonds13

About 2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide

2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide (PubChem CID 91568106) has the molecular formula C15H23F8N3O8S3 and a molecular weight of 621.55 g/mol. Its IUPAC name is 2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide.

Molecular Properties

Compound Name2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide
PubChem CID91568106
Molecular FormulaC15H23F8N3O8S3
Molecular Weight621.55 g/mol
Exact Mass621.05
IUPAC Name2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide
SMILESCCCN(CCO)C(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C15H23F8N3O8S3/c1-2-6-25(9-10-27)11(28)12(16,17)35(29,30)24-36(31,32)14(20,21)13(18,19)15(22,23)37(33,34)26-7-4-3-5-8-26/h24,27H,2-10H2,1H3
InChIKeyNNLHRVDVUUSCNQ-UHFFFAOYSA-N
XLogP0.70
TPSA158.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.55
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide
CID 58051951
N-[2-[6-[2-[(1,1-difluoro-2-oxo-2-piperidin-1-ylethyl)sulfonylsulfamoyl]-2,2-difluoroacetyl]-1,6-diazacycloundec-1-yl]-1,1-difluoro-2-oxoethyl]sulfonyl-1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonamide
CID 88580501
2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid
CID 59817175
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol
CID 89345835
2-(dimethylamino)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 72943323
N-ethyl-N-(2-hydroxyethyl)-2-oxo-2-piperidin-1-ylacetamide
CID 108517236
N-(2-hydroxyethyl)-N-propylcyclopentanecarboxamide
CID 60670732
N-[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-2,2,2-trifluoroacetamide
CID 88855230
methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate
CID 118029355
N-(2-hydroxyethyl)-N-propyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 112684964
N-(2-hydroxyethyl)-N-propylcyclopropanecarboxamide
CID 60670831

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide?
The IUPAC name of 2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide (CID 91568106) is 2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide.
What is the SMILES notation for 2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide?
The canonical SMILES for 2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide is CCCN(CCO)C(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide?
The InChIKey is NNLHRVDVUUSCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F8N3O8S3/c1-2-6-25(9-10-27)11(28)12(16,17)35(29,30)24-36(31,32)14(20,21)13(18,19)15(22,23)37(33,34)26-7-4-3-5-8-26/h24,27H,2-10H2,1H3.
What are the key properties of 2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide?
2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide has a molecular weight of 621.55 g/mol, XLogP of 0.70, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide is sourced from PubChem (CID 91568106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).