2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid

C14H21NO4S — CID 79806562

IUPAC2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid
SMILESCCC(CC)(Nc1ccccc1S(=O)(=O)CC)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-4-14(5-2,13(16)17)15-11-9-7-8-10-12(11)20(18,19)6-3/h7-10,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyTWESXAWDZXLELG-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.54
Rot. Bonds7

About 2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid

2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid (PubChem CID 79806562) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid
PubChem CID79806562
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid
SMILESCCC(CC)(Nc1ccccc1S(=O)(=O)CC)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-4-14(5-2,13(16)17)15-11-9-7-8-10-12(11)20(18,19)6-3/h7-10,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyTWESXAWDZXLELG-UHFFFAOYSA-N
XLogP2.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethylsulfonylanilino)-2-methylpropanamide
CID 61220775
2-(2-ethylsulfonylanilino)-2-methylpropan-1-ol
CID 43500186
2-methyl-2-(2-methylsulfonylanilino)butanoic acid
CID 79798877
3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
CID 114898053
(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
CID 54868479
N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline
CID 62951511
2-methyl-2-[2-(propan-2-ylsulfamoyl)anilino]butanoic acid
CID 79790485
1-(2-ethylsulfonylanilino)cyclobutane-1-carboxylic acid
CID 81164243
2-amino-N-(2-ethylsulfonylphenyl)-3,3-dimethylbutanamide
CID 76892969
2-ethyl-2-(2-methoxyanilino)pentanoic acid
CID 114079646
N-(2-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
CID 119629127
1-(2-ethylsulfonylphenyl)ethanone
CID 118020273

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid?
The IUPAC name of 2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid (CID 79806562) is 2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid?
The canonical SMILES for 2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid is CCC(CC)(Nc1ccccc1S(=O)(=O)CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid?
The InChIKey is TWESXAWDZXLELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-14(5-2,13(16)17)15-11-9-7-8-10-12(11)20(18,19)6-3/h7-10,15H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid?
2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-ethylsulfonylanilino)butanoic acid is sourced from PubChem (CID 79806562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).