3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid

C7H13F3N2O4S — CID 114805726

IUPAC3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O4S/c1-2-12(4-3-6(13)14)17(15,16)11-5-7(8,9)10/h11H,2-5H2,1H3,(H,13,14)
InChIKeyOZJZPUNQFAPAGO-UHFFFAOYSA-N
MW278.25 g/mol
LogP0.18
Rot. Bonds7

About 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid

3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid (PubChem CID 114805726) has the molecular formula C7H13F3N2O4S and a molecular weight of 278.25 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
PubChem CID114805726
Molecular FormulaC7H13F3N2O4S
Molecular Weight278.25 g/mol
Exact Mass278.05
IUPAC Name3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O4S/c1-2-12(4-3-6(13)14)17(15,16)11-5-7(8,9)10/h11H,2-5H2,1H3,(H,13,14)
InChIKeyOZJZPUNQFAPAGO-UHFFFAOYSA-N
XLogP0.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-carboxyethyl dimethyl ammonio propyl perfluoroethane sulfonamide
CID 163324121
3-(Ethylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 87564272
3-[Ethyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 61009189
3-[Methyl-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoic acid
CID 65684170
3-[Methyl-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoic acid
CID 65684172
Methyl 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate
CID 65684304
3-[Methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
CID 65684305
3-[Methyl(3,3,3-trifluoropropylsulfamoyl)amino]propanoic acid
CID 65685000
3-[[Butyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoic acid
CID 65685920
3-[Methyl-[propyl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoic acid
CID 65685922
3-[[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoic acid
CID 65686339
3-[Methyl-[methyl(3,3,3-trifluoropropyl)sulfamoyl]amino]propanoic acid
CID 65686575

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid (CID 114805726) is 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid?
The InChIKey is OZJZPUNQFAPAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O4S/c1-2-12(4-3-6(13)14)17(15,16)11-5-7(8,9)10/h11H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid?
3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid has a molecular weight of 278.25 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid is sourced from PubChem (CID 114805726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).