methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate

C8H16F2N2O4S — CID 115677929

IUPACmethyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N(C)CC(F)F
InChIInChI=1S/C8H16F2N2O4S/c1-11(5-4-8(13)16-3)17(14,15)12(2)6-7(9)10/h7H,4-6H2,1-3H3
InChIKeyXQQKCESQIQBVOO-UHFFFAOYSA-N
MW274.29 g/mol
LogP-0.08
Rot. Bonds7

About methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate

methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate (PubChem CID 115677929) has the molecular formula C8H16F2N2O4S and a molecular weight of 274.29 g/mol. Its IUPAC name is methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate
PubChem CID115677929
Molecular FormulaC8H16F2N2O4S
Molecular Weight274.29 g/mol
Exact Mass274.08
IUPAC Namemethyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N(C)CC(F)F
InChIInChI=1S/C8H16F2N2O4S/c1-11(5-4-8(13)16-3)17(14,15)12(2)6-7(9)10/h7H,4-6H2,1-3H3
InChIKeyXQQKCESQIQBVOO-UHFFFAOYSA-N
XLogP-0.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate (CID 115677929) is methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)N(C)CC(F)F.
What is the InChIKey of methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate?
The InChIKey is XQQKCESQIQBVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2O4S/c1-11(5-4-8(13)16-3)17(14,15)12(2)6-7(9)10/h7H,4-6H2,1-3H3.
What are the key properties of methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate?
methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate has a molecular weight of 274.29 g/mol, XLogP of -0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate is sourced from PubChem (CID 115677929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).