1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane

C7H12F3N3O2S — CID 114807785

IUPAC1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane
SMILESCCCN(CC#N)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3N3O2S/c1-2-4-13(5-3-11)16(14,15)12-6-7(8,9)10/h12H,2,4-6H2,1H3
InChIKeyLSOCMBIRAPIUSH-UHFFFAOYSA-N
MW259.25 g/mol
LogP0.62
Rot. Bonds6

About 1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane

1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane (PubChem CID 114807785) has the molecular formula C7H12F3N3O2S and a molecular weight of 259.25 g/mol. Its IUPAC name is 1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane.

Molecular Properties

Compound Name1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane
PubChem CID114807785
Molecular FormulaC7H12F3N3O2S
Molecular Weight259.25 g/mol
Exact Mass259.06
IUPAC Name1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane
SMILESCCCN(CC#N)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3N3O2S/c1-2-4-13(5-3-11)16(14,15)12-6-7(8,9)10/h12H,2,4-6H2,1H3
InChIKeyLSOCMBIRAPIUSH-UHFFFAOYSA-N
XLogP0.62
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane?
The IUPAC name of 1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane (CID 114807785) is 1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane.
What is the SMILES notation for 1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane?
The canonical SMILES for 1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane is CCCN(CC#N)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane?
The InChIKey is LSOCMBIRAPIUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O2S/c1-2-4-13(5-3-11)16(14,15)12-6-7(8,9)10/h12H,2,4-6H2,1H3.
What are the key properties of 1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane?
1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane has a molecular weight of 259.25 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyanomethyl(2,2,2-trifluoroethylsulfamoyl)amino]propane is sourced from PubChem (CID 114807785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).