N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide

C7H11F3N2O2S — CID 138973901

IUPACN-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide
SMILESCCC(CCC#N)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O2S/c1-2-6(4-3-5-11)12-15(13,14)7(8,9)10/h6,12H,2-4H2,1H3
InChIKeyIJBIUQHZZNPQFS-UHFFFAOYSA-N
MW244.24 g/mol
LogP1.51
Rot. Bonds5

About N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide

N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 138973901) has the molecular formula C7H11F3N2O2S and a molecular weight of 244.24 g/mol. Its IUPAC name is N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide
PubChem CID138973901
Molecular FormulaC7H11F3N2O2S
Molecular Weight244.24 g/mol
Exact Mass244.05
IUPAC NameN-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide
SMILESCCC(CCC#N)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O2S/c1-2-6(4-3-5-11)12-15(13,14)7(8,9)10/h6,12H,2-4H2,1H3
InChIKeyIJBIUQHZZNPQFS-UHFFFAOYSA-N
XLogP1.51
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-N-hexan-3-ylmethanesulfonamide
CID 166446328
1,1,1-trifluoro-N-pentan-2-ylmethanesulfonamide
CID 87844438
N-(1-cyanoethyl)-1,1-difluoromethanesulfonamide
CID 61122840
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
N-(3-cyanopropyl)-1,1-difluoromethanesulfonamide
CID 62668501
N-(4-cyanobutyl)-1,1-difluoromethanesulfonamide
CID 63297279
N-(1-aminohexan-2-yl)-1,1,1-trifluoromethanesulfonamide
CID 80697536
N-(1-cyanobutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059079
2-(2,2,2-Trifluoroethylsulfamoylamino)butanenitrile
CID 114807673

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide (CID 138973901) is N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide is CCC(CCC#N)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is IJBIUQHZZNPQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O2S/c1-2-6(4-3-5-11)12-15(13,14)7(8,9)10/h6,12H,2-4H2,1H3.
What are the key properties of N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide?
N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 244.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopentan-3-yl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 138973901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).