3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid

C8H15F3N2O4S — CID 115515856

IUPAC3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H15F3N2O4S/c1-13(6-3-7(14)15)18(16,17)12-5-2-4-8(9,10)11/h12H,2-6H2,1H3,(H,14,15)
InChIKeyCNHZHDPSOBMIOI-UHFFFAOYSA-N
MW292.28 g/mol
LogP0.57
Rot. Bonds8

About 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid

3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid (PubChem CID 115515856) has the molecular formula C8H15F3N2O4S and a molecular weight of 292.28 g/mol. Its IUPAC name is 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid
PubChem CID115515856
Molecular FormulaC8H15F3N2O4S
Molecular Weight292.28 g/mol
Exact Mass292.07
IUPAC Name3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H15F3N2O4S/c1-13(6-3-7(14)15)18(16,17)12-5-2-4-8(9,10)11/h12H,2-6H2,1H3,(H,14,15)
InChIKeyCNHZHDPSOBMIOI-UHFFFAOYSA-N
XLogP0.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-carboxyethyl dimethyl ammonio propyl perfluoroethane sulfonamide
CID 163324121
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-[[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
3-[Methyl-[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoic acid
CID 65686888
Methyl 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoate
CID 79770609
Methyl 3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoate
CID 79770610

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid (CID 115515856) is 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid?
The InChIKey is CNHZHDPSOBMIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O4S/c1-13(6-3-7(14)15)18(16,17)12-5-2-4-8(9,10)11/h12H,2-6H2,1H3,(H,14,15).
What are the key properties of 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid?
3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid has a molecular weight of 292.28 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(4,4,4-trifluorobutylsulfamoyl)amino]propanoic acid is sourced from PubChem (CID 115515856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).