ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate

C27H30N2O8S — CID 126033400

IUPACethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H30N2O8S/c1-5-36-22-13-11-21(12-14-22)29(38(32,33)23-15-16-24(34-3)25(17-23)35-4)18-26(30)28-20-9-7-19(8-10-20)27(31)37-6-2/h7-17H,5-6,18H2,1-4H3,(H,28,30)
InChIKeyHKWSWTJGFOHQKR-UHFFFAOYSA-N
MW542.61 g/mol
LogP4.11
Rot. Bonds12

About ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate

ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate (PubChem CID 126033400) has the molecular formula C27H30N2O8S and a molecular weight of 542.61 g/mol. Its IUPAC name is ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
PubChem CID126033400
Molecular FormulaC27H30N2O8S
Molecular Weight542.61 g/mol
Exact Mass542.17
IUPAC Nameethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H30N2O8S/c1-5-36-22-13-11-21(12-14-22)29(38(32,33)23-15-16-24(34-3)25(17-23)35-4)18-26(30)28-20-9-7-19(8-10-20)27(31)37-6-2/h7-17H,5-6,18H2,1-4H3,(H,28,30)
InChIKeyHKWSWTJGFOHQKR-UHFFFAOYSA-N
XLogP4.11
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 2958057
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-ethoxyphenyl)acetamide
CID 53280603
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(3,4-dimethylphenyl)acetamide
CID 53280565
ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 1353694
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 99946691
N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1278436
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(3-methoxyphenyl)acetamide
CID 53280585
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502251
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 1129944
ethyl 4-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361320
4-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide
CID 51344975
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(2-methylpropyl)acetamide
CID 53280494

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate (CID 126033400) is ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate?
The InChIKey is HKWSWTJGFOHQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O8S/c1-5-36-22-13-11-21(12-14-22)29(38(32,33)23-15-16-24(34-3)25(17-23)35-4)18-26(30)28-20-9-7-19(8-10-20)27(31)37-6-2/h7-17H,5-6,18H2,1-4H3,(H,28,30).
What are the key properties of ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate?
ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate has a molecular weight of 542.61 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate is sourced from PubChem (CID 126033400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).