5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid

C15H21NO6S — CID 2811571

IUPAC5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CC(C)(C)CC(=O)O)c1
InChIInChI=1S/C15H21NO6S/c1-4-23(21,22)10-5-6-12(17)11(7-10)16-13(18)8-15(2,3)9-14(19)20/h5-7,17H,4,8-9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyDWJNCJIHIDFWQU-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.02
Rot. Bonds7

About 5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2811571) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2811571
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CC(C)(C)CC(=O)O)c1
InChIInChI=1S/C15H21NO6S/c1-4-23(21,22)10-5-6-12(17)11(7-10)16-13(18)8-15(2,3)9-14(19)20/h5-7,17H,4,8-9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyDWJNCJIHIDFWQU-UHFFFAOYSA-N
XLogP2.02
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 2811571) is 5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid is CCS(=O)(=O)c1ccc(O)c(NC(=O)CC(C)(C)CC(=O)O)c1.
What is the InChIKey of 5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is DWJNCJIHIDFWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-4-23(21,22)10-5-6-12(17)11(7-10)16-13(18)8-15(2,3)9-14(19)20/h5-7,17H,4,8-9H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 343.40 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethylsulfonyl-2-hydroxyanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2811571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).