2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid

C11H11F4NO4S — CID 71246717

IUPAC2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid
SMILESCC(C)(NS(=O)(=O)c1ccc(F)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H11F4NO4S/c1-10(2,9(17)18)16-21(19,20)8-4-3-6(12)5-7(8)11(13,14)15/h3-5,16H,1-2H3,(H,17,18)
InChIKeyZQWYKOYYDDSTFR-UHFFFAOYSA-N
MW329.27 g/mol
LogP1.99
Rot. Bonds4

About 2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid

2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid (PubChem CID 71246717) has the molecular formula C11H11F4NO4S and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid
PubChem CID71246717
Molecular FormulaC11H11F4NO4S
Molecular Weight329.27 g/mol
Exact Mass329.03
IUPAC Name2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid
SMILESCC(C)(NS(=O)(=O)c1ccc(F)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H11F4NO4S/c1-10(2,9(17)18)16-21(19,20)8-4-3-6(12)5-7(8)11(13,14)15/h3-5,16H,1-2H3,(H,17,18)
InChIKeyZQWYKOYYDDSTFR-UHFFFAOYSA-N
XLogP1.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 165446474
2-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61262307
2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 116527334
3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 174640782
2-[(3,4-difluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263772
4-fluoro-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 120720257
2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61263607
methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpropanoate
CID 61059052
N-[(2R)-2-(ethylamino)propyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
CID 120664946
2-cyclopropyl-2-[(2,4-difluorophenyl)sulfonylamino]propanoic acid
CID 43341778
N-(1-amino-4-methylpentan-2-yl)-4-fluoro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119983219
N-tert-butyl-2,5-difluorobenzenesulfonamide
CID 17375863

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid (CID 71246717) is 2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid is CC(C)(NS(=O)(=O)c1ccc(F)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid?
The InChIKey is ZQWYKOYYDDSTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO4S/c1-10(2,9(17)18)16-21(19,20)8-4-3-6(12)5-7(8)11(13,14)15/h3-5,16H,1-2H3,(H,17,18).
What are the key properties of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid?
2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid has a molecular weight of 329.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 71246717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).