[2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C20H21NO6S — CID 7168714

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H21NO6S/c1-14-6-8-18(9-7-14)28(25,26)11-10-20(24)27-13-19(23)21-17-5-3-4-16(12-17)15(2)22/h3-9,12H,10-11,13H2,1-2H3,(H,21,23)
InChIKeyYFNWHMWGAZIQQR-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.54
Rot. Bonds8

About [2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168714) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168714
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H21NO6S/c1-14-6-8-18(9-7-14)28(25,26)11-10-20(24)27-13-19(23)21-17-5-3-4-16(12-17)15(2)22/h3-9,12H,10-11,13H2,1-2H3,(H,21,23)
InChIKeyYFNWHMWGAZIQQR-UHFFFAOYSA-N
XLogP2.54
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168529
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
CID 9067779
methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 110294957
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4785090
N-(3-acetylphenyl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 4112435
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168537
N-(3-acetylphenyl)-3-(4-chlorophenyl)sulfonylpropanamide
CID 7254317
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651148
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 17260665
N-ethyl-3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzamide
CID 9225118
[2-(3-acetylanilino)-2-oxoethyl] propanoate
CID 7851353
[2-(3-acetamidoanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8924831

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7168714) is [2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is CC(=O)c1cccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is YFNWHMWGAZIQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-14-6-8-18(9-7-14)28(25,26)11-10-20(24)27-13-19(23)21-17-5-3-4-16(12-17)15(2)22/h3-9,12H,10-11,13H2,1-2H3,(H,21,23).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 403.46 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).