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

C7H12F4N2O4S — CID 114169177

IUPAC3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C7H12F4N2O4S/c1-13(3-2-5(14)15)18(16,17)12-4-7(10,11)6(8)9/h6,12H,2-4H2,1H3,(H,14,15)
InChIKeyYDTKLQOWPMVXRZ-UHFFFAOYSA-N
MW296.24 g/mol
LogP0.13
Rot. Bonds8

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

3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid (PubChem CID 114169177) has the molecular formula C7H12F4N2O4S and a molecular weight of 296.24 g/mol. Its IUPAC name is 3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid
PubChem CID114169177
Molecular FormulaC7H12F4N2O4S
Molecular Weight296.24 g/mol
Exact Mass296.05
IUPAC Name3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C7H12F4N2O4S/c1-13(3-2-5(14)15)18(16,17)12-4-7(10,11)6(8)9/h6,12H,2-4H2,1H3,(H,14,15)
InChIKeyYDTKLQOWPMVXRZ-UHFFFAOYSA-N
XLogP0.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[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-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoate
CID 79770610
3-[Methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid
CID 82707427
3-[(2,2-Difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid
CID 106168664
Methyl 3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoate
CID 106290660
3-[Methyl(5,5,5-trifluoropentylsulfamoyl)amino]propanoic acid
CID 113326851

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid (CID 114169177) is 3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)NCC(F)(F)C(F)F.
What is the InChIKey of 3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid?
The InChIKey is YDTKLQOWPMVXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F4N2O4S/c1-13(3-2-5(14)15)18(16,17)12-4-7(10,11)6(8)9/h6,12H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid?
3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid has a molecular weight of 296.24 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,3,3-tetrafluoropropylsulfamoyl)amino]propanoic acid is sourced from PubChem (CID 114169177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).