2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide

C8H13F3N2O5S2 — CID 89434691

IUPAC2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O5S2/c1-6(2)7(14)12-4-3-5-19(15,16)13-20(17,18)8(9,10)11/h13H,1,3-5H2,2H3,(H,12,14)
InChIKeyGBENWVNMAQYTRK-UHFFFAOYSA-N
MW338.33 g/mol
LogP-0.16
Rot. Bonds7

About 2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide

2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide (PubChem CID 89434691) has the molecular formula C8H13F3N2O5S2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide
PubChem CID89434691
Molecular FormulaC8H13F3N2O5S2
Molecular Weight338.33 g/mol
Exact Mass338.02
IUPAC Name2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O5S2/c1-6(2)7(14)12-4-3-5-19(15,16)13-20(17,18)8(9,10)11/h13H,1,3-5H2,2H3,(H,12,14)
InChIKeyGBENWVNMAQYTRK-UHFFFAOYSA-N
XLogP-0.16
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide (CID 89434691) is 2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide is C=C(C)C(=O)NCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide?
The InChIKey is GBENWVNMAQYTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O5S2/c1-6(2)7(14)12-4-3-5-19(15,16)13-20(17,18)8(9,10)11/h13H,1,3-5H2,2H3,(H,12,14).
What are the key properties of 2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide?
2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide has a molecular weight of 338.33 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(trifluoromethylsulfonylsulfamoyl)propyl]prop-2-enamide is sourced from PubChem (CID 89434691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).