[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate

C27H30N2O9S — CID 23995751

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccc(OC)cc3OC)cc2)cc1
InChIInChI=1S/C27H30N2O9S/c1-5-36-20-10-13-23(14-11-20)39(32,33)29(2)19-6-8-21(9-7-19)37-18-27(31)38-17-26(30)28-24-15-12-22(34-3)16-25(24)35-4/h6-16H,5,17-18H2,1-4H3,(H,28,30)
InChIKeyOSXTUTRQUPJSNH-UHFFFAOYSA-N
MW558.61 g/mol
LogP3.49
Rot. Bonds13

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 23995751) has the molecular formula C27H30N2O9S and a molecular weight of 558.61 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
PubChem CID23995751
Molecular FormulaC27H30N2O9S
Molecular Weight558.61 g/mol
Exact Mass558.17
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccc(OC)cc3OC)cc2)cc1
InChIInChI=1S/C27H30N2O9S/c1-5-36-20-10-13-23(14-11-20)39(32,33)29(2)19-6-8-21(9-7-19)37-18-27(31)38-17-26(30)28-24-15-12-22(34-3)16-25(24)35-4/h6-16H,5,17-18H2,1-4H3,(H,28,30)
InChIKeyOSXTUTRQUPJSNH-UHFFFAOYSA-N
XLogP3.49
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate with MolForge

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247228
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23733083
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23884453
[2-(1-adamantylamino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 3606825
2-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-propoxyphenyl)acetamide
CID 24581647
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 4517155
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884570
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23877777
N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 868059
N-(4-ethoxyphenyl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247226
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23851361
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[(2-methoxyphenyl)methyl]acetamide
CID 55328930

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate (CID 23995751) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate is CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccc(OC)cc3OC)cc2)cc1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
The InChIKey is OSXTUTRQUPJSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O9S/c1-5-36-20-10-13-23(14-11-20)39(32,33)29(2)19-6-8-21(9-7-19)37-18-27(31)38-17-26(30)28-24-15-12-22(34-3)16-25(24)35-4/h6-16H,5,17-18H2,1-4H3,(H,28,30).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 558.61 g/mol, XLogP of 3.49, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 23995751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).