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

C9H18F2N2O5S — CID 107479014

IUPACmethyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H18F2N2O5S/c1-12(4-3-9(15)18-2)19(16,17)13(5-6-14)7-8(10)11/h8,14H,3-7H2,1-2H3
InChIKeyVIXHZKFWOUIPPN-UHFFFAOYSA-N
MW304.31 g/mol
LogP-0.71
Rot. Bonds9

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

methyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate (PubChem CID 107479014) has the molecular formula C9H18F2N2O5S and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate
PubChem CID107479014
Molecular FormulaC9H18F2N2O5S
Molecular Weight304.31 g/mol
Exact Mass304.09
IUPAC Namemethyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H18F2N2O5S/c1-12(4-3-9(15)18-2)19(16,17)13(5-6-14)7-8(10)11/h8,14H,3-7H2,1-2H3
InChIKeyVIXHZKFWOUIPPN-UHFFFAOYSA-N
XLogP-0.71
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoate
CID 65684181
3-[[2-Hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoic acid
CID 65684374
Methyl 3-[[butyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoate
CID 65685727
Methyl 3-[methyl-[propyl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoate
CID 65685921
3-[Methyl-[propyl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoic acid
CID 65685922
Methyl 3-[[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoate
CID 65686147
Methyl 3-[methyl-[methyl(3,3,3-trifluoropropyl)sulfamoyl]amino]propanoate
CID 65686380
Methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl-methylamino]propanoate
CID 103836847
3-[[2,2-Difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoic acid
CID 107479031
Methyl 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoate
CID 113462885
Methyl 3-[2-methoxyethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate
CID 114811600
Methyl 3-[[2,2-difluoroethyl(methyl)sulfamoyl]-methylamino]propanoate
CID 115677929

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate (CID 107479014) is methyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)N(CCO)CC(F)F.
What is the InChIKey of methyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate?
The InChIKey is VIXHZKFWOUIPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2O5S/c1-12(4-3-9(15)18-2)19(16,17)13(5-6-14)7-8(10)11/h8,14H,3-7H2,1-2H3.
What are the key properties of methyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate?
methyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate has a molecular weight of 304.31 g/mol, XLogP of -0.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-methylamino]propanoate is sourced from PubChem (CID 107479014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).