ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate

C27H30N2O7S — CID 1353694

IUPACethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H30N2O7S/c1-6-36-27(31)20-7-9-21(10-8-20)28-26(30)17-29(22-14-18(2)13-19(3)15-22)37(32,33)23-11-12-24(34-4)25(16-23)35-5/h7-16H,6,17H2,1-5H3,(H,28,30)
InChIKeyBOMYBGYALSXEBC-UHFFFAOYSA-N
MW526.61 g/mol
LogP4.33
Rot. Bonds10

About ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate

ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate (PubChem CID 1353694) has the molecular formula C27H30N2O7S and a molecular weight of 526.61 g/mol. Its IUPAC name is ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
PubChem CID1353694
Molecular FormulaC27H30N2O7S
Molecular Weight526.61 g/mol
Exact Mass526.18
IUPAC Nameethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H30N2O7S/c1-6-36-27(31)20-7-9-21(10-8-20)28-26(30)17-29(22-14-18(2)13-19(3)15-22)37(32,33)23-11-12-24(34-4)25(16-23)35-5/h7-16H,6,17H2,1-5H3,(H,28,30)
InChIKeyBOMYBGYALSXEBC-UHFFFAOYSA-N
XLogP4.33
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 126033400
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 99951269
methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 2958057
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-naphthalen-2-ylacetamide
CID 1357139
N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 39366683
methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate
CID 21231716
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 43916058
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-ethoxyphenyl)acetamide
CID 53280603
ethyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30260388
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
CID 46778032
ethyl 4-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30171209
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 99946691

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate (CID 1353694) is ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate?
The InChIKey is BOMYBGYALSXEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-6-36-27(31)20-7-9-21(10-8-20)28-26(30)17-29(22-14-18(2)13-19(3)15-22)37(32,33)23-11-12-24(34-4)25(16-23)35-5/h7-16H,6,17H2,1-5H3,(H,28,30).
What are the key properties of ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate?
ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate has a molecular weight of 526.61 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 1353694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).