3-(2-ethylsulfonylanilino)butanoic acid

C12H17NO4S — CID 43453517

IUPAC3-(2-ethylsulfonylanilino)butanoic acid
SMILESCCS(=O)(=O)c1ccccc1NC(C)CC(=O)O
InChIInChI=1S/C12H17NO4S/c1-3-18(16,17)11-7-5-4-6-10(11)13-9(2)8-12(14)15/h4-7,9,13H,3,8H2,1-2H3,(H,14,15)
InChIKeyJTKFYXDFUUXDQS-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.76
Rot. Bonds6

About 3-(2-ethylsulfonylanilino)butanoic acid

3-(2-ethylsulfonylanilino)butanoic acid (PubChem CID 43453517) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(2-ethylsulfonylanilino)butanoic acid.

Molecular Properties

Compound Name3-(2-ethylsulfonylanilino)butanoic acid
PubChem CID43453517
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-(2-ethylsulfonylanilino)butanoic acid
SMILESCCS(=O)(=O)c1ccccc1NC(C)CC(=O)O
InChIInChI=1S/C12H17NO4S/c1-3-18(16,17)11-7-5-4-6-10(11)13-9(2)8-12(14)15/h4-7,9,13H,3,8H2,1-2H3,(H,14,15)
InChIKeyJTKFYXDFUUXDQS-UHFFFAOYSA-N
XLogP1.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylanilino)butanoic acid?
The IUPAC name of 3-(2-ethylsulfonylanilino)butanoic acid (CID 43453517) is 3-(2-ethylsulfonylanilino)butanoic acid.
What is the SMILES notation for 3-(2-ethylsulfonylanilino)butanoic acid?
The canonical SMILES for 3-(2-ethylsulfonylanilino)butanoic acid is CCS(=O)(=O)c1ccccc1NC(C)CC(=O)O.
What is the InChIKey of 3-(2-ethylsulfonylanilino)butanoic acid?
The InChIKey is JTKFYXDFUUXDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-18(16,17)11-7-5-4-6-10(11)13-9(2)8-12(14)15/h4-7,9,13H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-ethylsulfonylanilino)butanoic acid?
3-(2-ethylsulfonylanilino)butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylanilino)butanoic acid is sourced from PubChem (CID 43453517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).