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

C21H26N2O5S — CID 7570278

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1cc(C)c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C21H26N2O5S/c1-13-8-16(4)21(17(5)9-13)23-19(24)12-28-20(25)11-22-29(26,27)18-7-6-14(2)15(3)10-18/h6-10,22H,11-12H2,1-5H3,(H,23,24)
InChIKeyVXNNOLISWVSVGK-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.69
Rot. Bonds7

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

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 7570278) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID7570278
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1cc(C)c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C21H26N2O5S/c1-13-8-16(4)21(17(5)9-13)23-19(24)12-28-20(25)11-22-29(26,27)18-7-6-14(2)15(3)10-18/h6-10,22H,11-12H2,1-5H3,(H,23,24)
InChIKeyVXNNOLISWVSVGK-UHFFFAOYSA-N
XLogP2.69
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570249
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569957
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570282
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 42969951
[2-(2-methoxyanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234623
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234598
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234482
(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234571
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570026
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 34525950

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 7570278) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1cc(C)c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is VXNNOLISWVSVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-13-8-16(4)21(17(5)9-13)23-19(24)12-28-20(25)11-22-29(26,27)18-7-6-14(2)15(3)10-18/h6-10,22H,11-12H2,1-5H3,(H,23,24).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 418.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7570278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).