3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid

C12H16FNO5S — CID 106108260

IUPAC3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1c(C)cc(F)cc1C)C(=O)O
InChIInChI=1S/C12H16FNO5S/c1-7-4-9(13)5-8(2)11(7)20(17,18)14-6-10(19-3)12(15)16/h4-5,10,14H,6H2,1-3H3,(H,15,16)
InChIKeyLHOOMLDRWNTCSB-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.82
Rot. Bonds6

About 3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid

3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid (PubChem CID 106108260) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
PubChem CID106108260
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Name3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1c(C)cc(F)cc1C)C(=O)O
InChIInChI=1S/C12H16FNO5S/c1-7-4-9(13)5-8(2)11(7)20(17,18)14-6-10(19-3)12(15)16/h4-5,10,14H,6H2,1-3H3,(H,15,16)
InChIKeyLHOOMLDRWNTCSB-UHFFFAOYSA-N
XLogP0.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936683
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetic acid
CID 107326194
3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936827
3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936858
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid
CID 104936772
N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107329395
3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936753
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid
CID 107326445
N-(2,2-dicyclopropylethyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107327255
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 107327408
4-fluoro-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107326821
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108278

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid (CID 106108260) is 3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid is COC(CNS(=O)(=O)c1c(C)cc(F)cc1C)C(=O)O.
What is the InChIKey of 3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid?
The InChIKey is LHOOMLDRWNTCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-7-4-9(13)5-8(2)11(7)20(17,18)14-6-10(19-3)12(15)16/h4-5,10,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid?
3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid has a molecular weight of 305.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106108260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).