(E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine

C6H12F3N3O2S — CID 114811344

IUPAC(E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine
SMILESNC/C=C/CNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O2S/c7-6(8,9)5-12-15(13,14)11-4-2-1-3-10/h1-2,11-12H,3-5,10H2/b2-1+
InChIKeyUQLRLTUMIGJXKM-OWOJBTEDSA-N
MW247.24 g/mol
LogP-0.51
Rot. Bonds6

About (E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine

(E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine (PubChem CID 114811344) has the molecular formula C6H12F3N3O2S and a molecular weight of 247.24 g/mol. Its IUPAC name is (E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine
PubChem CID114811344
Molecular FormulaC6H12F3N3O2S
Molecular Weight247.24 g/mol
Exact Mass247.06
IUPAC Name(E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine
SMILESNC/C=C/CNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O2S/c7-6(8,9)5-12-15(13,14)11-4-2-1-3-10/h1-2,11-12H,3-5,10H2/b2-1+
InChIKeyUQLRLTUMIGJXKM-OWOJBTEDSA-N
XLogP-0.51
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine?
The IUPAC name of (E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine (CID 114811344) is (E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine?
The canonical SMILES for (E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine is NC/C=C/CNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of (E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine?
The InChIKey is UQLRLTUMIGJXKM-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H12F3N3O2S/c7-6(8,9)5-12-15(13,14)11-4-2-1-3-10/h1-2,11-12H,3-5,10H2/b2-1+.
What are the key properties of (E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine?
(E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine has a molecular weight of 247.24 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(2,2,2-trifluoroethylsulfamoyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 114811344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).