5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid

C12H15NO6S — CID 18365872

IUPAC5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(NC(=O)CC(C)=O)cc1C
InChIInChI=1S/C12H15NO6S/c1-7-4-9(13-12(15)5-8(2)14)11(20(16,17)18)6-10(7)19-3/h4,6H,5H2,1-3H3,(H,13,15)(H,16,17,18)
InChIKeyDAFWPLNJBFUCGL-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.17
Rot. Bonds5

About 5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid

5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid (PubChem CID 18365872) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid
PubChem CID18365872
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(NC(=O)CC(C)=O)cc1C
InChIInChI=1S/C12H15NO6S/c1-7-4-9(13-12(15)5-8(2)14)11(20(16,17)18)6-10(7)19-3/h4,6H,5H2,1-3H3,(H,13,15)(H,16,17,18)
InChIKeyDAFWPLNJBFUCGL-UHFFFAOYSA-N
XLogP1.17
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid
CID 54486793
2-acetamido-5-amino-4-methoxybenzenesulfonic acid
CID 154133379
N-(4-methoxy-2-methylphenyl)-3-oxobutanamide
CID 20565334
N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513212
2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid
CID 88802714
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide
CID 115176376
N-[4-(3-methoxy-4-methylanilino)phenyl]-3-oxobutanamide
CID 110179860
N-(2-methoxy-4,5-dimethylphenyl)propanamide
CID 110776816
ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid
CID 142838577
N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide
CID 101275812
N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide
CID 23046648
N-[4-(diethylsulfamoyl)-2-methoxy-5-methylphenyl]acetamide
CID 14895987

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid?
The IUPAC name of 5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid (CID 18365872) is 5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid.
What is the SMILES notation for 5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid?
The canonical SMILES for 5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid is COc1cc(S(=O)(=O)O)c(NC(=O)CC(C)=O)cc1C.
What is the InChIKey of 5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid?
The InChIKey is DAFWPLNJBFUCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-7-4-9(13-12(15)5-8(2)14)11(20(16,17)18)6-10(7)19-3/h4,6H,5H2,1-3H3,(H,13,15)(H,16,17,18).
What are the key properties of 5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid?
5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid has a molecular weight of 301.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid is sourced from PubChem (CID 18365872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).