1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide

C8H12F9N3O6S3 — CID 11466413

IUPAC1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide
SMILESCC(CNS(=O)(=O)C(F)(F)F)(CNS(=O)(=O)C(F)(F)F)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F9N3O6S3/c1-5(2-18-27(21,22)6(9,10)11,3-19-28(23,24)7(12,13)14)4-20-29(25,26)8(15,16)17/h18-20H,2-4H2,1H3
InChIKeyLLYWSLNEQZCQMC-UHFFFAOYSA-N
MW513.38 g/mol
LogP0.31
Rot. Bonds9

About 1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide

1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide (PubChem CID 11466413) has the molecular formula C8H12F9N3O6S3 and a molecular weight of 513.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide
PubChem CID11466413
Molecular FormulaC8H12F9N3O6S3
Molecular Weight513.38 g/mol
Exact Mass512.97
IUPAC Name1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide
SMILESCC(CNS(=O)(=O)C(F)(F)F)(CNS(=O)(=O)C(F)(F)F)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F9N3O6S3/c1-5(2-18-27(21,22)6(9,10)11,3-19-28(23,24)7(12,13)14)4-20-29(25,26)8(15,16)17/h18-20H,2-4H2,1H3
InChIKeyLLYWSLNEQZCQMC-UHFFFAOYSA-N
XLogP0.31
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.38
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide (CID 11466413) is 1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide is CC(CNS(=O)(=O)C(F)(F)F)(CNS(=O)(=O)C(F)(F)F)CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide?
The InChIKey is LLYWSLNEQZCQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F9N3O6S3/c1-5(2-18-27(21,22)6(9,10)11,3-19-28(23,24)7(12,13)14)4-20-29(25,26)8(15,16)17/h18-20H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide has a molecular weight of 513.38 g/mol, XLogP of 0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-methyl-3-(trifluoromethylsulfonylamino)-2-[(trifluoromethylsulfonylamino)methyl]propyl]methanesulfonamide is sourced from PubChem (CID 11466413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).