N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

C11H8F6N2O3S2 — CID 102474882

IUPACN-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C#N)c1ccc(S(=O)(=NS(=O)(=O)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H8F6N2O3S2/c1-7(6-18)8-2-4-9(5-3-8)23(20,10(12,13)14)19-24(21,22)11(15,16)17/h2-5,7H,1H3
InChIKeyYXVGZHVNAWACKY-UHFFFAOYSA-N
MW394.32 g/mol
LogP3.51
Rot. Bonds3

About N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (PubChem CID 102474882) has the molecular formula C11H8F6N2O3S2 and a molecular weight of 394.32 g/mol. Its IUPAC name is N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
PubChem CID102474882
Molecular FormulaC11H8F6N2O3S2
Molecular Weight394.32 g/mol
Exact Mass393.99
IUPAC NameN-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C#N)c1ccc(S(=O)(=NS(=O)(=O)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H8F6N2O3S2/c1-7(6-18)8-2-4-9(5-3-8)23(20,10(12,13)14)19-24(21,22)11(15,16)17/h2-5,7H,1H3
InChIKeyYXVGZHVNAWACKY-UHFFFAOYSA-N
XLogP3.51
TPSA87.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (CID 102474882) is N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is CC(C#N)c1ccc(S(=O)(=NS(=O)(=O)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is YXVGZHVNAWACKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6N2O3S2/c1-7(6-18)8-2-4-9(5-3-8)23(20,10(12,13)14)19-24(21,22)11(15,16)17/h2-5,7H,1H3.
What are the key properties of N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 394.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-cyanoethyl)phenyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 102474882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).