1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide

C5H8F6N2O4S2 — CID 11131552

IUPAC1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide
SMILESO=S(=O)(NCCCNS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H8F6N2O4S2/c6-4(7,8)18(14,15)12-2-1-3-13-19(16,17)5(9,10)11/h12-13H,1-3H2
InChIKeyMXGKWZDHAZZXEP-UHFFFAOYSA-N
MW338.25 g/mol
LogP0.25
Rot. Bonds6

About 1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide

1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide (PubChem CID 11131552) has the molecular formula C5H8F6N2O4S2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide
PubChem CID11131552
Molecular FormulaC5H8F6N2O4S2
Molecular Weight338.25 g/mol
Exact Mass337.98
IUPAC Name1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide
SMILESO=S(=O)(NCCCNS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H8F6N2O4S2/c6-4(7,8)18(14,15)12-2-1-3-13-19(16,17)5(9,10)11/h12-13H,1-3H2
InChIKeyMXGKWZDHAZZXEP-UHFFFAOYSA-N
XLogP0.25
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide (CID 11131552) is 1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide is O=S(=O)(NCCCNS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide?
The InChIKey is MXGKWZDHAZZXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F6N2O4S2/c6-4(7,8)18(14,15)12-2-1-3-13-19(16,17)5(9,10)11/h12-13H,1-3H2.
What are the key properties of 1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide?
1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide has a molecular weight of 338.25 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide is sourced from PubChem (CID 11131552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).