3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid

C8H16F2N2O5S — CID 107479031

IUPAC3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)N(CCO)CC(F)F
InChIInChI=1S/C8H16F2N2O5S/c1-11(3-2-8(14)15)18(16,17)12(4-5-13)6-7(9)10/h7,13H,2-6H2,1H3,(H,14,15)
InChIKeyZUMNMBRORKCWME-UHFFFAOYSA-N
MW290.29 g/mol
LogP-0.80
Rot. Bonds9

About 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid

3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid (PubChem CID 107479031) has the molecular formula C8H16F2N2O5S and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid
PubChem CID107479031
Molecular FormulaC8H16F2N2O5S
Molecular Weight290.29 g/mol
Exact Mass290.07
IUPAC Name3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)N(CCO)CC(F)F
InChIInChI=1S/C8H16F2N2O5S/c1-11(3-2-8(14)15)18(16,17)12(4-5-13)6-7(9)10/h7,13H,2-6H2,1H3,(H,14,15)
InChIKeyZUMNMBRORKCWME-UHFFFAOYSA-N
XLogP-0.80
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid (CID 107479031) is 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)N(CCO)CC(F)F.
What is the InChIKey of 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid?
The InChIKey is ZUMNMBRORKCWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2O5S/c1-11(3-2-8(14)15)18(16,17)12(4-5-13)6-7(9)10/h7,13H,2-6H2,1H3,(H,14,15).
What are the key properties of 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid?
3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid has a molecular weight of 290.29 g/mol, XLogP of -0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid is sourced from PubChem (CID 107479031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).