3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid

C10H11Cl2NO4S — CID 50892451

IUPAC3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H11Cl2NO4S/c1-18(16,17)13(3-2-10(14)15)9-5-7(11)4-8(12)6-9/h4-6H,2-3H2,1H3,(H,14,15)
InChIKeyMORPNSVIMFFHEN-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.23
Rot. Bonds5

About 3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid

3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid (PubChem CID 50892451) has the molecular formula C10H11Cl2NO4S and a molecular weight of 312.17 g/mol. Its IUPAC name is 3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid
PubChem CID50892451
Molecular FormulaC10H11Cl2NO4S
Molecular Weight312.17 g/mol
Exact Mass310.98
IUPAC Name3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H11Cl2NO4S/c1-18(16,17)13(3-2-10(14)15)9-5-7(11)4-8(12)6-9/h4-6H,2-3H2,1H3,(H,14,15)
InChIKeyMORPNSVIMFFHEN-UHFFFAOYSA-N
XLogP2.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,5-dichloro-N-methylsulfonylanilino)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-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 113146558
N-(3,5-dichlorophenyl)-N-(2-oxopropyl)methanesulfonamide
CID 20524752
N-[2-(3,5-dichloro-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113071997
N-[2-(3,5-dichloro-N-methylsulfonylanilino)ethyl]-2,2-dimethylpropanamide
CID 113072003
3-(3-chloro-N-methylsulfonylanilino)-N-phenylpropanamide
CID 113143812
2-(3,5-dichloro-N-methylsulfonylanilino)-N-(2-methylpropyl)acetamide
CID 3138298
4-(3,5-dichloro-N-methylanilino)butanoic acid
CID 100520237
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
3-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylethyl)propanamide
CID 113143785
3-(2-bromo-N-methylsulfonylanilino)propanoic acid
CID 50890506
N-tert-butyl-3-(4-chloro-N-methylsulfonylanilino)propanamide
CID 113143904
N-(4-chloro-2-methylphenyl)-3-(N-methylsulfonylanilino)propanamide
CID 113141532

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid?
The IUPAC name of 3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid (CID 50892451) is 3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid?
The canonical SMILES for 3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid is CS(=O)(=O)N(CCC(=O)O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid?
The InChIKey is MORPNSVIMFFHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO4S/c1-18(16,17)13(3-2-10(14)15)9-5-7(11)4-8(12)6-9/h4-6H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid?
3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid has a molecular weight of 312.17 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid is sourced from PubChem (CID 50892451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).