3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid

C10H10ClNO5S — CID 62232235

IUPAC3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CC(=O)O)c1
InChIInChI=1S/C10H10ClNO5S/c1-18(16,17)6-2-3-7(11)8(4-6)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyCNHZJEJKLIICMK-UHFFFAOYSA-N
MW291.71 g/mol
LogP1.16
Rot. Bonds4

About 3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid

3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid (PubChem CID 62232235) has the molecular formula C10H10ClNO5S and a molecular weight of 291.71 g/mol. Its IUPAC name is 3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
PubChem CID62232235
Molecular FormulaC10H10ClNO5S
Molecular Weight291.71 g/mol
Exact Mass291.00
IUPAC Name3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CC(=O)O)c1
InChIInChI=1S/C10H10ClNO5S/c1-18(16,17)6-2-3-7(11)8(4-6)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyCNHZJEJKLIICMK-UHFFFAOYSA-N
XLogP1.16
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic 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

2-bromo-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 60651950
N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 60629893
3-amino-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 54924414
N-(2-chloro-5-methylsulfonylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115950284
4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide
CID 81076001
N-(2-chloro-5-methylsulfonylphenyl)benzamide
CID 8913636
trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778004
N-(2-chloro-5-methylsulfonylphenyl)-2,2-difluoroacetamide
CID 113218224
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871878
N-(2-chloro-5-methylsulfonylphenyl)-2-piperazin-1-ylacetamide
CID 60710101
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)propanamide
CID 107902980

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid (CID 62232235) is 3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid is CS(=O)(=O)c1ccc(Cl)c(NC(=O)CC(=O)O)c1.
What is the InChIKey of 3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid?
The InChIKey is CNHZJEJKLIICMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO5S/c1-18(16,17)6-2-3-7(11)8(4-6)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid?
3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid has a molecular weight of 291.71 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 62232235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).