3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile

C7H12F3N3O2S — CID 114807845

IUPAC3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile
SMILESCCC(CC#N)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3N3O2S/c1-2-6(3-4-11)13-16(14,15)12-5-7(8,9)10/h6,12-13H,2-3,5H2,1H3
InChIKeySQVGKWDEPYMLJK-UHFFFAOYSA-N
MW259.25 g/mol
LogP0.66
Rot. Bonds6

About 3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile

3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile (PubChem CID 114807845) has the molecular formula C7H12F3N3O2S and a molecular weight of 259.25 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile
PubChem CID114807845
Molecular FormulaC7H12F3N3O2S
Molecular Weight259.25 g/mol
Exact Mass259.06
IUPAC Name3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile
SMILESCCC(CC#N)NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3N3O2S/c1-2-6(3-4-11)13-16(14,15)12-5-7(8,9)10/h6,12-13H,2-3,5H2,1H3
InChIKeySQVGKWDEPYMLJK-UHFFFAOYSA-N
XLogP0.66
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide
CID 138973901
N-(ethylsulfamoyl)-1,1,1-trifluoropropan-2-amine
CID 130383026
N-(1-cyanobutyl)-1,1-difluoromethanesulfonamide
CID 61123071
N-(1-cyanopropyl)-1,1-difluoromethanesulfonamide
CID 61124055
N-(1-cyanopropan-2-yl)-1,1-difluoromethanesulfonamide
CID 62094801
N-(1-cyanobutan-2-yl)-1,1-difluoromethanesulfonamide
CID 62645649
1,1,1-Trifluoro-3-(sulfamoylamino)butane
CID 104854746
N-(2,2,2-trifluoroethylsulfamoyl)butan-2-amine
CID 114807152
N-(2,2,2-trifluoroethylsulfamoyl)propan-2-amine
CID 114807157
2-Methyl-2-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
CID 114807663
2-(2,2,2-Trifluoroethylsulfamoylamino)propanenitrile
CID 114807666
2-(2,2,2-Trifluoroethylsulfamoylamino)butanenitrile
CID 114807673

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile (CID 114807845) is 3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile is CCC(CC#N)NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile?
The InChIKey is SQVGKWDEPYMLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O2S/c1-2-6(3-4-11)13-16(14,15)12-5-7(8,9)10/h6,12-13H,2-3,5H2,1H3.
What are the key properties of 3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile?
3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile has a molecular weight of 259.25 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile is sourced from PubChem (CID 114807845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).