diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium

C13H20F3N2O2S+ — CID 78225464

IUPACdiethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium
SMILESCC[NH+](CC)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2O2S/c1-3-18(4-2)9-8-17-21(19,20)12-7-5-6-11(10-12)13(14,15)16/h5-7,10,17H,3-4,8-9H2,1-2H3/p+1
InChIKeyLCVUXYUASXEIMC-UHFFFAOYSA-O
MW325.38 g/mol
LogP0.91
Rot. Bonds7

About diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium

diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium (PubChem CID 78225464) has the molecular formula C13H20F3N2O2S+ and a molecular weight of 325.38 g/mol. Its IUPAC name is diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium
PubChem CID78225464
Molecular FormulaC13H20F3N2O2S+
Molecular Weight325.38 g/mol
Exact Mass325.12
IUPAC Namediethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium
SMILESCC[NH+](CC)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2O2S/c1-3-18(4-2)9-8-17-21(19,20)12-7-5-6-11(10-12)13(14,15)16/h5-7,10,17H,3-4,8-9H2,1-2H3/p+1
InChIKeyLCVUXYUASXEIMC-UHFFFAOYSA-O
XLogP0.91
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium?
The IUPAC name of diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium (CID 78225464) is diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium is CC[NH+](CC)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium?
The InChIKey is LCVUXYUASXEIMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19F3N2O2S/c1-3-18(4-2)9-8-17-21(19,20)12-7-5-6-11(10-12)13(14,15)16/h5-7,10,17H,3-4,8-9H2,1-2H3/p+1.
What are the key properties of diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium?
diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium has a molecular weight of 325.38 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]azanium is sourced from PubChem (CID 78225464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).