4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid

C12H15Cl2NO4S — CID 50892610

IUPAC4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid
SMILESCCS(=O)(=O)N(CCCC(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl2NO4S/c1-2-20(18,19)15(8-4-7-11(16)17)12-9(13)5-3-6-10(12)14/h3,5-6H,2,4,7-8H2,1H3,(H,16,17)
InChIKeyHNRQCJJEBZTSKZ-UHFFFAOYSA-N
MW340.23 g/mol
LogP3.01
Rot. Bonds7

About 4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid

4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid (PubChem CID 50892610) has the molecular formula C12H15Cl2NO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is 4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid
PubChem CID50892610
Molecular FormulaC12H15Cl2NO4S
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Name4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid
SMILESCCS(=O)(=O)N(CCCC(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl2NO4S/c1-2-20(18,19)15(8-4-7-11(16)17)12-9(13)5-3-6-10(12)14/h3,5-6H,2,4,7-8H2,1H3,(H,16,17)
InChIKeyHNRQCJJEBZTSKZ-UHFFFAOYSA-N
XLogP3.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chloro-N-ethylsulfonylanilino)butanoic acid
CID 50889817
3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 50895515
4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid
CID 50891191
3-(N-butanoyl-2,6-dichloroanilino)propanoic acid
CID 82320751
5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid
CID 58711704
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
4-[butyl(phenyl)sulfamoyl]butanoic acid
CID 43619879
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid
CID 50895858
3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
CID 50892425
3-(2,6-dichloro-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113146595
4-(2-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890507

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid?
The IUPAC name of 4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid (CID 50892610) is 4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid?
The canonical SMILES for 4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid is CCS(=O)(=O)N(CCCC(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid?
The InChIKey is HNRQCJJEBZTSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4S/c1-2-20(18,19)15(8-4-7-11(16)17)12-9(13)5-3-6-10(12)14/h3,5-6H,2,4,7-8H2,1H3,(H,16,17).
What are the key properties of 4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid?
4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid has a molecular weight of 340.23 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid is sourced from PubChem (CID 50892610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).