1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide

C13H17F13N2O2S — CID 141287811

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide (PubChem CID 141287811) has the molecular formula C13H17F13N2O2S and a molecular weight of 512.33 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide
• PubChem CID: 141287811
• Molecular Formula: C13H17F13N2O2S
• Molecular Weight: 512.33 g/mol
• Exact Mass: 512.08
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide
• SMILES: CC(C)CNCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C13H17F13N2O2S/c1-7(2)6-27-4-3-5-28-31(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h7,27-28H,3-6H2,1-2H3
• InChIKey: VRDISUHJQIGASE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.33
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide (CID 141287811) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide?

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide is CC(C)CNCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide?

The InChIKey is VRDISUHJQIGASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F13N2O2S/c1-7(2)6-27-4-3-5-28-31(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h7,27-28H,3-6H2,1-2H3.

What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide?

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide has a molecular weight of 512.33 g/mol, XLogP of 4.24, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide is sourced from PubChem (CID 141287811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).