[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C21H26N2O8S — CID 42969951

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCOc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O8S/c1-13-6-7-16(8-14(13)2)32(26,27)22-11-20(25)31-12-19(24)23-15-9-17(28-3)21(30-5)18(10-15)29-4/h6-10,22H,11-12H2,1-5H3,(H,23,24)
InChIKeyNLSAQOQASYOMNZ-UHFFFAOYSA-N
MW466.51 g/mol
LogP1.79
Rot. Bonds10

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 42969951) has the molecular formula C21H26N2O8S and a molecular weight of 466.51 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID42969951
Molecular FormulaC21H26N2O8S
Molecular Weight466.51 g/mol
Exact Mass466.14
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCOc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O8S/c1-13-6-7-16(8-14(13)2)32(26,27)22-11-20(25)31-12-19(24)23-15-9-17(28-3)21(30-5)18(10-15)29-4/h6-10,22H,11-12H2,1-5H3,(H,23,24)
InChIKeyNLSAQOQASYOMNZ-UHFFFAOYSA-N
XLogP1.79
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-oxo-2-(3,4,5-trimethoxyanilino)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-(2-methoxyanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234623
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570282
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234598
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570278
(2-anilino-2-oxoethyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 8664557
[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
(4,5-dimethoxy-2-methylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234559
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 42969951) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is COc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is NLSAQOQASYOMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O8S/c1-13-6-7-16(8-14(13)2)32(26,27)22-11-20(25)31-12-19(24)23-15-9-17(28-3)21(30-5)18(10-15)29-4/h6-10,22H,11-12H2,1-5H3,(H,23,24).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 466.51 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 42969951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).