methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate

C6H11F3N2O4S — CID 112573663

IUPACmethyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(N)(=O)=O
InChIInChI=1S/C6H11F3N2O4S/c1-15-5(12)2-3-11(16(10,13)14)4-6(7,8)9/h2-4H2,1H3,(H2,10,13,14)
InChIKeyBWRJJFRGGWXWET-UHFFFAOYSA-N
MW264.22 g/mol
LogP-0.38
Rot. Bonds5

About methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 112573663) has the molecular formula C6H11F3N2O4S and a molecular weight of 264.22 g/mol. Its IUPAC name is methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID112573663
Molecular FormulaC6H11F3N2O4S
Molecular Weight264.22 g/mol
Exact Mass264.04
IUPAC Namemethyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(N)(=O)=O
InChIInChI=1S/C6H11F3N2O4S/c1-15-5(12)2-3-11(16(10,13)14)4-6(7,8)9/h2-4H2,1H3,(H2,10,13,14)
InChIKeyBWRJJFRGGWXWET-UHFFFAOYSA-N
XLogP-0.38
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate
CID 55029001
Methyl 3-[ethyl(trifluoromethylsulfonyl)amino]propanoate
CID 61009930
Methyl 3-[methyl(trifluoromethylsulfonyl)amino]propanoate
CID 61587626
Methyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate
CID 61587686
Methyl 3-[methylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 64584750
Methyl 3-[methyl-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoate
CID 65683978
Methyl 3-[methyl-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoate
CID 65684171
Methyl 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate
CID 65684304
Methyl 3-[methyl(3,3,3-trifluoropropylsulfamoyl)amino]propanoate
CID 65684806
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
Methyl 3-[[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoate
CID 65686147

Frequently Asked Questions

What is the IUPAC name of methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate (CID 112573663) is methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)S(N)(=O)=O.
What is the InChIKey of methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is BWRJJFRGGWXWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2O4S/c1-15-5(12)2-3-11(16(10,13)14)4-6(7,8)9/h2-4H2,1H3,(H2,10,13,14).
What are the key properties of methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 264.22 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[sulfamoyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 112573663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).