3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid

C6H12F2N2O4S — CID 115405555

IUPAC3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)NCC(F)F
InChIInChI=1S/C6H12F2N2O4S/c1-10(3-2-6(11)12)15(13,14)9-4-5(7)8/h5,9H,2-4H2,1H3,(H,11,12)
InChIKeyNIPTVSODNYZTFC-UHFFFAOYSA-N
MW246.23 g/mol
LogP-0.51
Rot. Bonds7

About 3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid

3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid (PubChem CID 115405555) has the molecular formula C6H12F2N2O4S and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid
PubChem CID115405555
Molecular FormulaC6H12F2N2O4S
Molecular Weight246.23 g/mol
Exact Mass246.05
IUPAC Name3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)NCC(F)F
InChIInChI=1S/C6H12F2N2O4S/c1-10(3-2-6(11)12)15(13,14)9-4-5(7)8/h5,9H,2-4H2,1H3,(H,11,12)
InChIKeyNIPTVSODNYZTFC-UHFFFAOYSA-N
XLogP-0.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 5-0.51
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-(Methylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 174680083
Methyl 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate
CID 65684304
3-[Methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
CID 65684305
Methyl 3-[methyl(3,3,3-trifluoropropylsulfamoyl)amino]propanoate
CID 65684806
3-[Methyl(3,3,3-trifluoropropylsulfamoyl)amino]propanoic acid
CID 65685000
3-[Methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]amino]propanoic acid
CID 65685204
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
3-[Methyl-[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoic acid
CID 65686888

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid (CID 115405555) is 3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)NCC(F)F.
What is the InChIKey of 3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid?
The InChIKey is NIPTVSODNYZTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2O4S/c1-10(3-2-6(11)12)15(13,14)9-4-5(7)8/h5,9H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid?
3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid has a molecular weight of 246.23 g/mol, XLogP of -0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 115405555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).