2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid

C13H17F2NO5S — CID 166267225

IUPAC2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NS(=O)(=O)c1ccccc1C(C)(F)F)C(=O)O
InChIInChI=1S/C13H17F2NO5S/c1-12(8-21-3,11(17)18)16-22(19,20)10-7-5-4-6-9(10)13(2,14)15/h4-7,16H,8H2,1-3H3,(H,17,18)
InChIKeyVVYLFQBWURYOGO-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.57
Rot. Bonds7

About 2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid

2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid (PubChem CID 166267225) has the molecular formula C13H17F2NO5S and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid
PubChem CID166267225
Molecular FormulaC13H17F2NO5S
Molecular Weight337.34 g/mol
Exact Mass337.08
IUPAC Name2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NS(=O)(=O)c1ccccc1C(C)(F)F)C(=O)O
InChIInChI=1S/C13H17F2NO5S/c1-12(8-21-3,11(17)18)16-22(19,20)10-7-5-4-6-9(10)13(2,14)15/h4-7,16H,8H2,1-3H3,(H,17,18)
InChIKeyVVYLFQBWURYOGO-UHFFFAOYSA-N
XLogP1.57
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid (CID 166267225) is 2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid is COCC(C)(NS(=O)(=O)c1ccccc1C(C)(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid?
The InChIKey is VVYLFQBWURYOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO5S/c1-12(8-21-3,11(17)18)16-22(19,20)10-7-5-4-6-9(10)13(2,14)15/h4-7,16H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid?
2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid has a molecular weight of 337.34 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 166267225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).