[2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate

C13H19NO4S — CID 54206436

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate
SMILESCCS(=O)(=O)OCC(=O)N(c1ccccc1)C(C)C
InChIInChI=1S/C13H19NO4S/c1-4-19(16,17)18-10-13(15)14(11(2)3)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyPSUQFWYKUUCOGA-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.79
Rot. Bonds6

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate (PubChem CID 54206436) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate
PubChem CID54206436
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate
SMILESCCS(=O)(=O)OCC(=O)N(c1ccccc1)C(C)C
InChIInChI=1S/C13H19NO4S/c1-4-19(16,17)18-10-13(15)14(11(2)3)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyPSUQFWYKUUCOGA-UHFFFAOYSA-N
XLogP1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-2-(2-phenylethoxy)-N-propan-2-ylacetamide
CID 86777010
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-phenylacetate
CID 2354919
2-cyclohexyloxy-N-phenyl-N-propan-2-ylacetamide
CID 86776862
2-naphthalen-2-yloxy-N-phenyl-N-propan-2-ylacetamide
CID 112781691
2-[2-(hydroxymethyl)phenoxy]-N-phenyl-N-propan-2-ylacetamide
CID 110891996
2-(2-formylphenoxy)-N-phenyl-N-propan-2-ylacetamide
CID 54857035
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dichlorobenzoate
CID 55314052
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-ethoxyphenoxy)propanoate
CID 55317623
2-(4-acetamidophenoxy)-N-phenyl-N-propan-2-ylacetamide
CID 7203462
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 2577910
2-(2,4-difluorophenoxy)-N-phenyl-N-propan-2-ylacetamide
CID 78790507
N'-phenyl-N,N'-di(propan-2-yl)propanediamide
CID 71028151

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate (CID 54206436) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate is CCS(=O)(=O)OCC(=O)N(c1ccccc1)C(C)C.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate?
The InChIKey is PSUQFWYKUUCOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-19(16,17)18-10-13(15)14(11(2)3)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate has a molecular weight of 285.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] ethanesulfonate is sourced from PubChem (CID 54206436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).