4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane

C9H18F3N3O2S — CID 107173041

IUPAC4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane
SMILESCN(C1CCCNCC1)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c1-15(8-3-2-5-13-6-4-8)18(16,17)14-7-9(10,11)12/h8,13-14H,2-7H2,1H3
InChIKeyNLJBHUFXGZRMTI-UHFFFAOYSA-N
MW289.32 g/mol
LogP0.46
Rot. Bonds4

About 4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane

4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane (PubChem CID 107173041) has the molecular formula C9H18F3N3O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane.

Molecular Properties

Compound Name4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane
PubChem CID107173041
Molecular FormulaC9H18F3N3O2S
Molecular Weight289.32 g/mol
Exact Mass289.11
IUPAC Name4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane
SMILESCN(C1CCCNCC1)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2S/c1-15(8-3-2-5-13-6-4-8)18(16,17)14-7-9(10,11)12/h8,13-14H,2-7H2,1H3
InChIKeyNLJBHUFXGZRMTI-UHFFFAOYSA-N
XLogP0.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane?
The IUPAC name of 4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane (CID 107173041) is 4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane.
What is the SMILES notation for 4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane?
The canonical SMILES for 4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane is CN(C1CCCNCC1)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane?
The InChIKey is NLJBHUFXGZRMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2S/c1-15(8-3-2-5-13-6-4-8)18(16,17)14-7-9(10,11)12/h8,13-14H,2-7H2,1H3.
What are the key properties of 4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane?
4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane has a molecular weight of 289.32 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]azepane is sourced from PubChem (CID 107173041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).