3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid

C13H19NO4S — CID 28764970

IUPAC3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
SMILESCCS(=O)(=O)N(CCC(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C13H19NO4S/c1-4-19(17,18)14(8-7-13(15)16)12-6-5-10(2)9-11(12)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyUEYWFCZFDBNLGO-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.93
Rot. Bonds6

About 3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid

3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid (PubChem CID 28764970) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
PubChem CID28764970
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
SMILESCCS(=O)(=O)N(CCC(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C13H19NO4S/c1-4-19(17,18)14(8-7-13(15)16)12-6-5-10(2)9-11(12)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyUEYWFCZFDBNLGO-UHFFFAOYSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 28764157
4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50891803
3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid
CID 50891652
N-(2-aminoethyl)-N-(2,4-dimethylphenyl)propane-1-sulfonamide
CID 28770445
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113142058
3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid
CID 50895858
3-(N-ethylsulfonyl-2-iodoanilino)propanoic acid
CID 50890749
N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]acetamide
CID 113068765
3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 50895515
N-tert-butyl-3-(2,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142055
2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 50891733
3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid
CID 95529084

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid?
The IUPAC name of 3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid (CID 28764970) is 3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid.
What is the SMILES notation for 3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid?
The canonical SMILES for 3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid is CCS(=O)(=O)N(CCC(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid?
The InChIKey is UEYWFCZFDBNLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-19(17,18)14(8-7-13(15)16)12-6-5-10(2)9-11(12)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid?
3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid is sourced from PubChem (CID 28764970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).