N-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine

C4H8F3N5O2S — CID 114812622

IUPACN-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine
SMILES[N-]=[N+]=NCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C4H8F3N5O2S/c5-4(6,7)3-11-15(13,14)10-2-1-9-12-8/h10-11H,1-3H2
InChIKeyOJPLHKPVZMIDDE-UHFFFAOYSA-N
MW247.20 g/mol
LogP0.28
Rot. Bonds6

About N-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine

N-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine (PubChem CID 114812622) has the molecular formula C4H8F3N5O2S and a molecular weight of 247.20 g/mol. Its IUPAC name is N-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine
PubChem CID114812622
Molecular FormulaC4H8F3N5O2S
Molecular Weight247.20 g/mol
Exact Mass247.04
IUPAC NameN-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine
SMILES[N-]=[N+]=NCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C4H8F3N5O2S/c5-4(6,7)3-11-15(13,14)10-2-1-9-12-8/h10-11H,1-3H2
InChIKeyOJPLHKPVZMIDDE-UHFFFAOYSA-N
XLogP0.28
TPSA106.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine?
The IUPAC name of N-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine (CID 114812622) is N-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for N-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine is [N-]=[N+]=NCCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of N-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine?
The InChIKey is OJPLHKPVZMIDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3N5O2S/c5-4(6,7)3-11-15(13,14)10-2-1-9-12-8/h10-11H,1-3H2.
What are the key properties of N-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine?
N-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine has a molecular weight of 247.20 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoethylsulfamoyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 114812622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).