5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile

C7H12F3N3O2S — CID 114807939

IUPAC5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile
SMILESN#CCCCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3N3O2S/c8-7(9,10)6-13-16(14,15)12-5-3-1-2-4-11/h12-13H,1-3,5-6H2
InChIKeyALSHIUPFOACPFQ-UHFFFAOYSA-N
MW259.25 g/mol
LogP0.67
Rot. Bonds7

About 5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile

5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile (PubChem CID 114807939) has the molecular formula C7H12F3N3O2S and a molecular weight of 259.25 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile
PubChem CID114807939
Molecular FormulaC7H12F3N3O2S
Molecular Weight259.25 g/mol
Exact Mass259.06
IUPAC Name5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile
SMILESN#CCCCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3N3O2S/c8-7(9,10)6-13-16(14,15)12-5-3-1-2-4-11/h12-13H,1-3,5-6H2
InChIKeyALSHIUPFOACPFQ-UHFFFAOYSA-N
XLogP0.67
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile?
The IUPAC name of 5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile (CID 114807939) is 5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile.
What is the SMILES notation for 5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile?
The canonical SMILES for 5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile is N#CCCCCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile?
The InChIKey is ALSHIUPFOACPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O2S/c8-7(9,10)6-13-16(14,15)12-5-3-1-2-4-11/h12-13H,1-3,5-6H2.
What are the key properties of 5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile?
5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile has a molecular weight of 259.25 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethylsulfamoylamino)pentanenitrile is sourced from PubChem (CID 114807939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).