[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate

C21H23NO6S — CID 42897870

IUPAC[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCC(=O)Nc1ccc(C(=O)C(C)OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO6S/c1-14-4-10-19(11-5-14)29(26,27)13-12-20(24)28-15(2)21(25)17-6-8-18(9-7-17)22-16(3)23/h4-11,15H,12-13H2,1-3H3,(H,22,23)
InChIKeyDUQCOSGPOHJIDA-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.93
Rot. Bonds8

About [1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate

[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 42897870) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID42897870
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCC(=O)Nc1ccc(C(=O)C(C)OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO6S/c1-14-4-10-19(11-5-14)29(26,27)13-12-20(24)28-15(2)21(25)17-6-8-18(9-7-17)22-16(3)23/h4-11,15H,12-13H2,1-3H3,(H,22,23)
InChIKeyDUQCOSGPOHJIDA-UHFFFAOYSA-N
XLogP2.93
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24817979
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168624
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168654
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168409
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 18278082
2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one
CID 176584326
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 39880816
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7623956
3-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)propanamide
CID 8961396
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534443

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (CID 42897870) is [1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate is CC(=O)Nc1ccc(C(=O)C(C)OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is DUQCOSGPOHJIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-14-4-10-19(11-5-14)29(26,27)13-12-20(24)28-15(2)21(25)17-6-8-18(9-7-17)22-16(3)23/h4-11,15H,12-13H2,1-3H3,(H,22,23).
What are the key properties of [1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 417.48 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 42897870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).