3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol

C17H28N2O5S — CID 168593208

IUPAC3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol
SMILESCCS(=O)(=O)c1ccc(N2CC(C)OC(C)C2)c(NCC(O)CO)c1
InChIInChI=1S/C17H28N2O5S/c1-4-25(22,23)15-5-6-17(16(7-15)18-8-14(21)11-20)19-9-12(2)24-13(3)10-19/h5-7,12-14,18,20-21H,4,8-11H2,1-3H3
InChIKeyCSUDLXGLOHTXME-UHFFFAOYSA-N
MW372.49 g/mol
LogP0.86
Rot. Bonds7

About 3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol

3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol (PubChem CID 168593208) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol
PubChem CID168593208
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol
SMILESCCS(=O)(=O)c1ccc(N2CC(C)OC(C)C2)c(NCC(O)CO)c1
InChIInChI=1S/C17H28N2O5S/c1-4-25(22,23)15-5-6-17(16(7-15)18-8-14(21)11-20)19-9-12(2)24-13(3)10-19/h5-7,12-14,18,20-21H,4,8-11H2,1-3H3
InChIKeyCSUDLXGLOHTXME-UHFFFAOYSA-N
XLogP0.86
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol?
The IUPAC name of 3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol (CID 168593208) is 3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol?
The canonical SMILES for 3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol is CCS(=O)(=O)c1ccc(N2CC(C)OC(C)C2)c(NCC(O)CO)c1.
What is the InChIKey of 3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol?
The InChIKey is CSUDLXGLOHTXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-4-25(22,23)15-5-6-17(16(7-15)18-8-14(21)11-20)19-9-12(2)24-13(3)10-19/h5-7,12-14,18,20-21H,4,8-11H2,1-3H3.
What are the key properties of 3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol?
3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol has a molecular weight of 372.49 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol is sourced from PubChem (CID 168593208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).