(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate

C19H20N2O6S — CID 9067779

IUPAC(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H20N2O6S/c1-14(22)20-16-7-9-17(10-8-16)28(25,26)12-11-19(24)27-13-18(23)21-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22)(H,21,23)
InChIKeyIYEJEPVJSJIYTG-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.99
Rot. Bonds8

About (2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate

(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate (PubChem CID 9067779) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
PubChem CID9067779
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H20N2O6S/c1-14(22)20-16-7-9-17(10-8-16)28(25,26)12-11-19(24)27-13-18(23)21-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22)(H,21,23)
InChIKeyIYEJEPVJSJIYTG-UHFFFAOYSA-N
XLogP1.99
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 17260665
[2-(4-chloroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 17260548
(2-anilino-2-oxoethyl) 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826786
N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
[2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168714
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2646201
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168529
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651148
[2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 9067799
3-(benzenesulfonyl)-N-(4-sulfamoylphenyl)propanamide
CID 4285781
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168537
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4785090

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate (CID 9067779) is (2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate is CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate?
The InChIKey is IYEJEPVJSJIYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-14(22)20-16-7-9-17(10-8-16)28(25,26)12-11-19(24)27-13-18(23)21-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22)(H,21,23).
What are the key properties of (2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate?
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate has a molecular weight of 404.44 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate is sourced from PubChem (CID 9067779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).