dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate

C27H28N2O8S — CID 99960925

IUPACdimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCN(c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H28N2O8S/c1-5-29(38(33,34)24-12-6-18(2)7-13-24)22-8-10-23(11-9-22)37-17-25(30)28-21-15-19(26(31)35-3)14-20(16-21)27(32)36-4/h6-16H,5,17H2,1-4H3,(H,28,30)
InChIKeyCHYFNJATFDWDPZ-UHFFFAOYSA-N
MW540.59 g/mol
LogP3.80
Rot. Bonds10

About dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 99960925) has the molecular formula C27H28N2O8S and a molecular weight of 540.59 g/mol. Its IUPAC name is dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID99960925
Molecular FormulaC27H28N2O8S
Molecular Weight540.59 g/mol
Exact Mass540.16
IUPAC Namedimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCN(c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H28N2O8S/c1-5-29(38(33,34)24-12-6-18(2)7-13-24)22-8-10-23(11-9-22)37-17-25(30)28-21-15-19(26(31)35-3)14-20(16-21)27(32)36-4/h6-16H,5,17H2,1-4H3,(H,28,30)
InChIKeyCHYFNJATFDWDPZ-UHFFFAOYSA-N
XLogP3.80
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-phenylacetamide
CID 17247287
N-(3,4-dimethoxyphenyl)-2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 92649278
N-(3-acetamidophenyl)-2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247359
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 99960904
N-(4-bromo-2-fluorophenyl)-2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 92649274
2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-prop-2-enylacetamide
CID 17247274
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 17247518
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-(3-chlorophenyl)acetamide
CID 17247126
N-(4-ethoxyphenyl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247226
dimethyl 5-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate
CID 45373145
2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 92649314
N-(5-chloro-2-phenoxyphenyl)-2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247356

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate (CID 99960925) is dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate is CCN(c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is CHYFNJATFDWDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O8S/c1-5-29(38(33,34)24-12-6-18(2)7-13-24)22-8-10-23(11-9-22)37-17-25(30)28-21-15-19(26(31)35-3)14-20(16-21)27(32)36-4/h6-16H,5,17H2,1-4H3,(H,28,30).
What are the key properties of dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 540.59 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 99960925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).