3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid

C16H15NO5S — CID 89326526

IUPAC3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid
SMILESO=Cc1ccccc1S(=O)(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H15NO5S/c18-12-13-6-4-5-9-15(13)23(21,22)17(11-10-16(19)20)14-7-2-1-3-8-14/h1-9,12H,10-11H2,(H,19,20)
InChIKeyWDMAKFMZXRRALW-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.17
Rot. Bonds7

About 3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid

3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid (PubChem CID 89326526) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid
PubChem CID89326526
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid
SMILESO=Cc1ccccc1S(=O)(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H15NO5S/c18-12-13-6-4-5-9-15(13)23(21,22)17(11-10-16(19)20)14-7-2-1-3-8-14/h1-9,12H,10-11H2,(H,19,20)
InChIKeyWDMAKFMZXRRALW-UHFFFAOYSA-N
XLogP2.17
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid 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 3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid (CID 89326526) is 3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid is O=Cc1ccccc1S(=O)(=O)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid?
The InChIKey is WDMAKFMZXRRALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c18-12-13-6-4-5-9-15(13)23(21,22)17(11-10-16(19)20)14-7-2-1-3-8-14/h1-9,12H,10-11H2,(H,19,20).
What are the key properties of 3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid?
3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid has a molecular weight of 333.37 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 89326526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).