3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

C12H14F3NO5S — CID 167825235

IUPAC3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(O)C(C)(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO5S/c1-7(17)11(2,10(18)19)16-22(20,21)9-6-4-3-5-8(9)12(13,14)15/h3-7,16-17H,1-2H3,(H,18,19)
InChIKeyQZGHBAVDWDIPGT-UHFFFAOYSA-N
MW341.31 g/mol
LogP1.21
Rot. Bonds5

About 3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 167825235) has the molecular formula C12H14F3NO5S and a molecular weight of 341.31 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
PubChem CID167825235
Molecular FormulaC12H14F3NO5S
Molecular Weight341.31 g/mol
Exact Mass341.05
IUPAC Name3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(O)C(C)(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO5S/c1-7(17)11(2,10(18)19)16-22(20,21)9-6-4-3-5-8(9)12(13,14)15/h3-7,16-17H,1-2H3,(H,18,19)
InChIKeyQZGHBAVDWDIPGT-UHFFFAOYSA-N
XLogP1.21
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 115754908
(2S,3R)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828701
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
N-(3-hydroxybutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 64911010
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 6922915
N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271978
N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 61126492
2-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537599
3-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 81067049
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 119985196
N-benzhydryl-2-(trifluoromethyl)benzenesulfonamide
CID 2568637
N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 104593954

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (CID 167825235) is 3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is CC(O)C(C)(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is QZGHBAVDWDIPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO5S/c1-7(17)11(2,10(18)19)16-22(20,21)9-6-4-3-5-8(9)12(13,14)15/h3-7,16-17H,1-2H3,(H,18,19).
What are the key properties of 3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 341.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 167825235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).