1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide

C11H15F9N2O6S3 — CID 118029379

About 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide (PubChem CID 118029379) has the molecular formula C11H15F9N2O6S3 and a molecular weight of 538.43 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide
• PubChem CID: 118029379
• Molecular Formula: C11H15F9N2O6S3
• Molecular Weight: 538.43 g/mol
• Exact Mass: 537.99
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide
• SMILES: CS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC(CC(F)(F)F)CC1
• InChI: InChI=1S/C11H15F9N2O6S3/c1-29(23,24)21-30(25,26)10(17,18)9(15,16)11(19,20)31(27,28)22-4-2-7(3-5-22)6-8(12,13)14/h7,21H,2-6H2,1H3
• InChIKey: BWVDSAYGIFUXIQ-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 117.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide (CID 118029379) is 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide.

What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide?

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide is CS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC(CC(F)(F)F)CC1.

What is the InChIKey of 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide?

The InChIKey is BWVDSAYGIFUXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F9N2O6S3/c1-29(23,24)21-30(25,26)10(17,18)9(15,16)11(19,20)31(27,28)22-4-2-7(3-5-22)6-8(12,13)14/h7,21H,2-6H2,1H3.

What are the key properties of 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide?

1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide has a molecular weight of 538.43 g/mol, XLogP of 1.68, 8 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-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]sulfonylpropane-1-sulfonamide is sourced from PubChem (CID 118029379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).