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

C13H19NO4S — CID 50891733

IUPAC2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
SMILESCCS(=O)(=O)N(c1ccc(C)cc1C)C(C)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-5-19(17,18)14(11(4)13(15)16)12-7-6-9(2)8-10(12)3/h6-8,11H,5H2,1-4H3,(H,15,16)
InChIKeyXFIPHJIUZAXEQS-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.93
Rot. Bonds5

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

2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid (PubChem CID 50891733) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
PubChem CID50891733
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
SMILESCCS(=O)(=O)N(c1ccc(C)cc1C)C(C)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-5-19(17,18)14(11(4)13(15)16)12-7-6-9(2)8-10(12)3/h6-8,11H,5H2,1-4H3,(H,15,16)
InChIKeyXFIPHJIUZAXEQS-UHFFFAOYSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

(2R)-2-(N-ethyl-2,4-dimethylanilino)propanoic acid
CID 125045140
(2R)-2-(N,2,4-trimethylanilino)propanoic acid
CID 124508497
2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890339
3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 28764970
2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid
CID 50892480
2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
CID 50891133
3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid
CID 82320825
2-(3-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890299
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid
CID 62002506
3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320928
N-(2,4-dimethylphenyl)-N-ethyl-2-methylpropanamide
CID 78853766
2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid
CID 119209194

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid?
The IUPAC name of 2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid (CID 50891733) is 2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid.
What is the SMILES notation for 2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid?
The canonical SMILES for 2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid is CCS(=O)(=O)N(c1ccc(C)cc1C)C(C)C(=O)O.
What is the InChIKey of 2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid?
The InChIKey is XFIPHJIUZAXEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-5-19(17,18)14(11(4)13(15)16)12-7-6-9(2)8-10(12)3/h6-8,11H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid?
2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid is sourced from PubChem (CID 50891733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).