N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

C10H19F6N3O6S4 — CID 20577523

IUPACN-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESCCCCS(=O)(=NS(=O)(=O)C(F)(F)F)NS(=O)(CCCC)=NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H19F6N3O6S4/c1-3-5-7-26(20,18-28(22,23)9(11,12)13)17-27(21,8-6-4-2)19-29(24,25)10(14,15)16/h3-8H2,1-2H3,(H,17,18,19,20,21)
InChIKeyUQKIQHSIZOKAMU-UHFFFAOYSA-N
MW519.53 g/mol
LogP2.64
Rot. Bonds10

About N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (PubChem CID 20577523) has the molecular formula C10H19F6N3O6S4 and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
PubChem CID20577523
Molecular FormulaC10H19F6N3O6S4
Molecular Weight519.53 g/mol
Exact Mass519.01
IUPAC NameN-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESCCCCS(=O)(=NS(=O)(=O)C(F)(F)F)NS(=O)(CCCC)=NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H19F6N3O6S4/c1-3-5-7-26(20,18-28(22,23)9(11,12)13)17-27(21,8-6-4-2)19-29(24,25)10(14,15)16/h3-8H2,1-2H3,(H,17,18,19,20,21)
InChIKeyUQKIQHSIZOKAMU-UHFFFAOYSA-N
XLogP2.64
TPSA139.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (CID 20577523) is N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is CCCCS(=O)(=NS(=O)(=O)C(F)(F)F)NS(=O)(CCCC)=NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is UQKIQHSIZOKAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F6N3O6S4/c1-3-5-7-26(20,18-28(22,23)9(11,12)13)17-27(21,8-6-4-2)19-29(24,25)10(14,15)16/h3-8H2,1-2H3,(H,17,18,19,20,21).
What are the key properties of N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 519.53 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 20577523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).