(2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate

C12H15NO5S — CID 88789183

IUPAC(2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OS(=O)(=O)c1cc(C)c(C)cc1N
InChIInChI=1S/C12H15NO5S/c1-7-4-10(13)11(5-8(7)2)19(16,17)18-12(15)6-9(3)14/h4-5H,6,13H2,1-3H3
InChIKeyOHNYLCKUNDDJSH-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.10
Rot. Bonds4

About (2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate

(2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate (PubChem CID 88789183) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is (2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate.

Molecular Properties

Compound Name(2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate
PubChem CID88789183
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name(2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OS(=O)(=O)c1cc(C)c(C)cc1N
InChIInChI=1S/C12H15NO5S/c1-7-4-10(13)11(5-8(7)2)19(16,17)18-12(15)6-9(3)14/h4-5H,6,13H2,1-3H3
InChIKeyOHNYLCKUNDDJSH-UHFFFAOYSA-N
XLogP1.10
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate?
The IUPAC name of (2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate (CID 88789183) is (2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate.
What is the SMILES notation for (2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate?
The canonical SMILES for (2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate is CC(=O)CC(=O)OS(=O)(=O)c1cc(C)c(C)cc1N.
What is the InChIKey of (2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate?
The InChIKey is OHNYLCKUNDDJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-7-4-10(13)11(5-8(7)2)19(16,17)18-12(15)6-9(3)14/h4-5H,6,13H2,1-3H3.
What are the key properties of (2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate?
(2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate has a molecular weight of 285.32 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-dimethylphenyl)sulfonyl 3-oxobutanoate is sourced from PubChem (CID 88789183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).