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

C26H28N2O8S — CID 2958057

IUPACmethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
SMILESCCOc1ccc(N(CC(=O)Nc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C26H28N2O8S/c1-5-36-21-12-10-20(11-13-21)28(37(31,32)22-14-15-23(33-2)24(16-22)34-3)17-25(29)27-19-8-6-18(7-9-19)26(30)35-4/h6-16H,5,17H2,1-4H3,(H,27,29)
InChIKeyTZVCCDXPKSMLCH-UHFFFAOYSA-N
MW528.58 g/mol
LogP3.72
Rot. Bonds11

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

methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate (PubChem CID 2958057) has the molecular formula C26H28N2O8S and a molecular weight of 528.58 g/mol. Its IUPAC name is methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
PubChem CID2958057
Molecular FormulaC26H28N2O8S
Molecular Weight528.58 g/mol
Exact Mass528.16
IUPAC Namemethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
SMILESCCOc1ccc(N(CC(=O)Nc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C26H28N2O8S/c1-5-36-21-12-10-20(11-13-21)28(37(31,32)22-14-15-23(33-2)24(16-22)34-3)17-25(29)27-19-8-6-18(7-9-19)26(30)35-4/h6-16H,5,17H2,1-4H3,(H,27,29)
InChIKeyTZVCCDXPKSMLCH-UHFFFAOYSA-N
XLogP3.72
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)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
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
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
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 99946691
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 1129944
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(2-methylpropyl)acetamide
CID 53280494
ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 1353694
methyl 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetate
CID 1311116
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100528118

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate (CID 2958057) is methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate is CCOc1ccc(N(CC(=O)Nc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate?
The InChIKey is TZVCCDXPKSMLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O8S/c1-5-36-21-12-10-20(11-13-21)28(37(31,32)22-14-15-23(33-2)24(16-22)34-3)17-25(29)27-19-8-6-18(7-9-19)26(30)35-4/h6-16H,5,17H2,1-4H3,(H,27,29).
What are the key properties of methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate?
methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate has a molecular weight of 528.58 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate is sourced from PubChem (CID 2958057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).