3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid

C9H15F3N2O5S — CID 60950230

IUPAC3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESCN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C9H15F3N2O5S/c1-13(2)7(15)5-14(6-9(10,11)12)20(18,19)4-3-8(16)17/h3-6H2,1-2H3,(H,16,17)
InChIKeyHOZUHDJWGKEEGT-UHFFFAOYSA-N
MW320.29 g/mol
LogP-0.26
Rot. Bonds7

About 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid

3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (PubChem CID 60950230) has the molecular formula C9H15F3N2O5S and a molecular weight of 320.29 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
PubChem CID60950230
Molecular FormulaC9H15F3N2O5S
Molecular Weight320.29 g/mol
Exact Mass320.07
IUPAC Name3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESCN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C9H15F3N2O5S/c1-13(2)7(15)5-14(6-9(10,11)12)20(18,19)4-3-8(16)17/h3-6H2,1-2H3,(H,16,17)
InChIKeyHOZUHDJWGKEEGT-UHFFFAOYSA-N
XLogP-0.26
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(Dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60950228
4-[[2-(Dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60950229
4-[Methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]butanoic acid
CID 60950540
3-[Methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid
CID 60950541
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]sulfonylpropanoic acid
CID 61454934
2-[Methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfamoyl]propanoic acid
CID 61457881
2-[[2-(Dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 61458017
2-[2-(Dimethylamino)ethyl-(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
CID 107424581
4-[[2-(Dimethylamino)-2-oxoethyl]-methylsulfamoyl]butanoic acid
CID 43375036
3-[[2-(Dimethylamino)-2-oxoethyl]-methylsulfamoyl]propanoic acid
CID 43375037
2-[[2-(Dimethylamino)-2-oxoethyl]-ethylsulfamoyl]acetic acid
CID 43588555
4-[[2-(Dimethylamino)-2-oxoethyl]-ethylsulfamoyl]butanoic acid
CID 43588557

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (CID 60950230) is 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is CN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The InChIKey is HOZUHDJWGKEEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O5S/c1-13(2)7(15)5-14(6-9(10,11)12)20(18,19)4-3-8(16)17/h3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid has a molecular weight of 320.29 g/mol, XLogP of -0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 60950230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).