[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C22H27NO5S — CID 7570005

IUPAC[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2c(C)cc(C)c(C)c2C)cc1C
InChIInChI=1S/C22H27NO5S/c1-13-7-8-19(10-14(13)2)29(26,27)23-11-21(25)28-12-20(24)22-16(4)9-15(3)17(5)18(22)6/h7-10,23H,11-12H2,1-6H3
InChIKeyVEXQAFXBZFKMMP-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.24
Rot. Bonds7

About [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 7570005) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID7570005
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2c(C)cc(C)c(C)c2C)cc1C
InChIInChI=1S/C22H27NO5S/c1-13-7-8-19(10-14(13)2)29(26,27)23-11-21(25)28-12-20(24)22-16(4)9-15(3)17(5)18(22)6/h7-10,23H,11-12H2,1-6H3
InChIKeyVEXQAFXBZFKMMP-UHFFFAOYSA-N
XLogP3.24
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569957
(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234571
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234491
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569933
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570278
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570249
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234482
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569974
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570026
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 4210675

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 7570005) is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2c(C)cc(C)c(C)c2C)cc1C.
What is the InChIKey of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is VEXQAFXBZFKMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-13-7-8-19(10-14(13)2)29(26,27)23-11-21(25)28-12-20(24)22-16(4)9-15(3)17(5)18(22)6/h7-10,23H,11-12H2,1-6H3.
What are the key properties of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 417.53 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7570005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).