[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate

C22H26N2O6S — CID 30441665

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H26N2O6S/c1-14-11-15(2)22(16(3)12-14)20(26)13-30-21(27)9-10-23-31(28,29)19-7-5-18(6-8-19)24-17(4)25/h5-8,11-12,23H,9-10,13H2,1-4H3,(H,24,25)
InChIKeyYNSDUKZJWSBIOB-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.66
Rot. Bonds9

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 30441665) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID30441665
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H26N2O6S/c1-14-11-15(2)22(16(3)12-14)20(26)13-30-21(27)9-10-23-31(28,29)19-7-5-18(6-8-19)24-17(4)25/h5-8,11-12,23H,9-10,13H2,1-4H3,(H,24,25)
InChIKeyYNSDUKZJWSBIOB-UHFFFAOYSA-N
XLogP2.66
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 30666166
[2-oxo-2-(propylamino)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7870402
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569957
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7870395
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168521
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7148813
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24817979
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978287
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 7909281
phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978357
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602588
(3-carbamoylphenyl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55634611

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 30441665) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is YNSDUKZJWSBIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-14-11-15(2)22(16(3)12-14)20(26)13-30-21(27)9-10-23-31(28,29)19-7-5-18(6-8-19)24-17(4)25/h5-8,11-12,23H,9-10,13H2,1-4H3,(H,24,25).
What are the key properties of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 446.53 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 30441665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).