4-methoxy-2-(propanoylamino)benzenesulfonic acid

C10H13NO5S — CID 174562955

IUPAC4-methoxy-2-(propanoylamino)benzenesulfonic acid
SMILESCCC(=O)Nc1cc(OC)ccc1S(=O)(=O)O
InChIInChI=1S/C10H13NO5S/c1-3-10(12)11-8-6-7(16-2)4-5-9(8)17(13,14)15/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyHALJXHIKZWYPAY-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.29
Rot. Bonds4

About 4-methoxy-2-(propanoylamino)benzenesulfonic acid

4-methoxy-2-(propanoylamino)benzenesulfonic acid (PubChem CID 174562955) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 4-methoxy-2-(propanoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name4-methoxy-2-(propanoylamino)benzenesulfonic acid
PubChem CID174562955
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name4-methoxy-2-(propanoylamino)benzenesulfonic acid
SMILESCCC(=O)Nc1cc(OC)ccc1S(=O)(=O)O
InChIInChI=1S/C10H13NO5S/c1-3-10(12)11-8-6-7(16-2)4-5-9(8)17(13,14)15/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyHALJXHIKZWYPAY-UHFFFAOYSA-N
XLogP1.29
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid
CID 121003501
N-(2-azido-4-methoxyphenyl)propanamide
CID 169324955
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
N-(2-chloro-4-methoxyphenyl)-2-propylsulfonylacetamide
CID 86857982
N-[2,5-dimethoxy-4-(propanoylamino)phenyl]propanamide
CID 146415874
2-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836011
[2-(2,5-dimethoxyanilino)-2-oxoethyl] propanoate
CID 2086138
N-(2,5-dimethoxyphenyl)-2-prop-2-ynylsulfonylacetamide
CID 82368879
N-[2-(1,3-dioxoisoindol-2-yl)-4-methoxyphenyl]propanamide
CID 168516635
N-(2-amino-5-methoxyphenyl)-2-(diethylsulfamoyl)acetamide;hydrochloride
CID 119421823
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
N'-butan-2-yl-N-(2,5-dimethoxyphenyl)propanediamide
CID 108941866

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(propanoylamino)benzenesulfonic acid?
The IUPAC name of 4-methoxy-2-(propanoylamino)benzenesulfonic acid (CID 174562955) is 4-methoxy-2-(propanoylamino)benzenesulfonic acid.
What is the SMILES notation for 4-methoxy-2-(propanoylamino)benzenesulfonic acid?
The canonical SMILES for 4-methoxy-2-(propanoylamino)benzenesulfonic acid is CCC(=O)Nc1cc(OC)ccc1S(=O)(=O)O.
What is the InChIKey of 4-methoxy-2-(propanoylamino)benzenesulfonic acid?
The InChIKey is HALJXHIKZWYPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-3-10(12)11-8-6-7(16-2)4-5-9(8)17(13,14)15/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14,15).
What are the key properties of 4-methoxy-2-(propanoylamino)benzenesulfonic acid?
4-methoxy-2-(propanoylamino)benzenesulfonic acid has a molecular weight of 259.28 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(propanoylamino)benzenesulfonic acid is sourced from PubChem (CID 174562955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).