2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane

C6H10F3N3O2S — CID 114807778

IUPAC2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane
SMILESCCN(CC#N)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H10F3N3O2S/c1-2-12(4-3-10)15(13,14)11-5-6(7,8)9/h11H,2,4-5H2,1H3
InChIKeyAGZKKXKAPPQEGW-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.23
Rot. Bonds5

About 2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane

2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane (PubChem CID 114807778) has the molecular formula C6H10F3N3O2S and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane.

Molecular Properties

Compound Name2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane
PubChem CID114807778
Molecular FormulaC6H10F3N3O2S
Molecular Weight245.23 g/mol
Exact Mass245.04
IUPAC Name2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane
SMILESCCN(CC#N)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C6H10F3N3O2S/c1-2-12(4-3-10)15(13,14)11-5-6(7,8)9/h11H,2,4-5H2,1H3
InChIKeyAGZKKXKAPPQEGW-UHFFFAOYSA-N
XLogP0.23
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.23
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 2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane?
The IUPAC name of 2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane (CID 114807778) is 2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane.
What is the SMILES notation for 2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane?
The canonical SMILES for 2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane is CCN(CC#N)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane?
The InChIKey is AGZKKXKAPPQEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3N3O2S/c1-2-12(4-3-10)15(13,14)11-5-6(7,8)9/h11H,2,4-5H2,1H3.
What are the key properties of 2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane?
2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane has a molecular weight of 245.23 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyanomethyl(ethyl)sulfamoyl]amino]-1,1,1-trifluoroethane is sourced from PubChem (CID 114807778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).