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

C12H17NO5S — CID 104936827

IUPAC3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-8-4-5-11(9(2)6-8)19(16,17)13-7-10(18-3)12(14)15/h4-6,10,13H,7H2,1-3H3,(H,14,15)
InChIKeyHXGIRFXCVFLBNH-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.68
Rot. Bonds6

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

3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid (PubChem CID 104936827) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
PubChem CID104936827
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-8-4-5-11(9(2)6-8)19(16,17)13-7-10(18-3)12(14)15/h4-6,10,13H,7H2,1-3H3,(H,14,15)
InChIKeyHXGIRFXCVFLBNH-UHFFFAOYSA-N
XLogP0.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936858
3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936690
3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108260
N-[2-(furan-2-yl)-2-methoxyethyl]-2,4-dimethylbenzenesulfonamide
CID 121145601
3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936753
N-(4-hydroxy-2-methylbutyl)-2,4-dimethylbenzenesulfonamide
CID 66109314
2-methoxy-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 104936834
3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427434
N-(3-amino-2-methylpropyl)-2,4-dimethylbenzenesulfonamide
CID 62668350
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid
CID 104936772
3-[(4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936683
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid (CID 104936827) is 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid is COC(CNS(=O)(=O)c1ccc(C)cc1C)C(=O)O.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid?
The InChIKey is HXGIRFXCVFLBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8-4-5-11(9(2)6-8)19(16,17)13-7-10(18-3)12(14)15/h4-6,10,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid?
3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 104936827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).