1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C10H13F9N2O6S3 — CID 88919292

IUPAC1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F9N2O6S3/c1-6-2-4-21(5-3-6)30(26,27)9(15,16)7(11,12)8(13,14)28(22,23)20-29(24,25)10(17,18)19/h6,20H,2-5H2,1H3
InChIKeyKIELZWFLHADALC-UHFFFAOYSA-N
MW524.41 g/mol
LogP1.64
Rot. Bonds7

About 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 88919292) has the molecular formula C10H13F9N2O6S3 and a molecular weight of 524.41 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID88919292
Molecular FormulaC10H13F9N2O6S3
Molecular Weight524.41 g/mol
Exact Mass523.98
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F9N2O6S3/c1-6-2-4-21(5-3-6)30(26,27)9(15,16)7(11,12)8(13,14)28(22,23)20-29(24,25)10(17,18)19/h6,20H,2-5H2,1H3
InChIKeyKIELZWFLHADALC-UHFFFAOYSA-N
XLogP1.64
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 88919292) is 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is CC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is KIELZWFLHADALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F9N2O6S3/c1-6-2-4-21(5-3-6)30(26,27)9(15,16)7(11,12)8(13,14)28(22,23)20-29(24,25)10(17,18)19/h6,20H,2-5H2,1H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 524.41 g/mol, XLogP of 1.64, 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-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 88919292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).