3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid

C15H14ClNO4S — CID 50890227

IUPAC3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
SMILESO=C(O)CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14ClNO4S/c16-12-6-8-13(9-7-12)17(11-10-15(18)19)22(20,21)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,19)
InChIKeyPXMZSEWJSSSXSV-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.01
Rot. Bonds6

About 3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid

3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid (PubChem CID 50890227) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is 3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
PubChem CID50890227
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
SMILESO=C(O)CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14ClNO4S/c16-12-6-8-13(9-7-12)17(11-10-15(18)19)22(20,21)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,19)
InChIKeyPXMZSEWJSSSXSV-UHFFFAOYSA-N
XLogP3.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[N-(benzenesulfonyl)-4-chloroanilino]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

Related Compounds

3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid
CID 50893221
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid
CID 50890531
3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50890349
2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-phenylacetamide
CID 1472193
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-phenylacetamide
CID 1475349
3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893629
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
CID 50891009
4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid
CID 50892758
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid
CID 60830003

Frequently Asked Questions

What is the IUPAC name of 3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid?
The IUPAC name of 3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid (CID 50890227) is 3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid.
What is the SMILES notation for 3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid?
The canonical SMILES for 3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid is O=C(O)CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid?
The InChIKey is PXMZSEWJSSSXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c16-12-6-8-13(9-7-12)17(11-10-15(18)19)22(20,21)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,19).
What are the key properties of 3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid?
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid has a molecular weight of 339.80 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid is sourced from PubChem (CID 50890227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).