dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate

C26H26N2O8S — CID 21372341

IUPACdimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H26N2O8S/c1-17-9-12-19(13-10-17)37(32,33)28(22-7-5-6-8-23(22)34-2)16-24(29)27-21-15-18(25(30)35-3)11-14-20(21)26(31)36-4/h5-15H,16H2,1-4H3,(H,27,29)
InChIKeyUNDAQGCKJVEQRY-UHFFFAOYSA-N
MW526.57 g/mol
LogP3.41
Rot. Bonds9

About dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 21372341) has the molecular formula C26H26N2O8S and a molecular weight of 526.57 g/mol. Its IUPAC name is dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID21372341
Molecular FormulaC26H26N2O8S
Molecular Weight526.57 g/mol
Exact Mass526.14
IUPAC Namedimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H26N2O8S/c1-17-9-12-19(13-10-17)37(32,33)28(22-7-5-6-8-23(22)34-2)16-24(29)27-21-15-18(25(30)35-3)11-14-20(21)26(31)36-4/h5-15H,16H2,1-4H3,(H,27,29)
InChIKeyUNDAQGCKJVEQRY-UHFFFAOYSA-N
XLogP3.41
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 3476638
N-(2-methoxy-5-methylphenyl)-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1333379
dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 126272010
methyl 3-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 1311422
N-(2-chloro-4-methylphenyl)-2-(N-(4-fluorophenyl)sulfonyl-2-methoxyanilino)acetamide
CID 52891332
dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126256600
N-(2-fluorophenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2280003
methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371834
N-(2-methoxyphenyl)-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033775
methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 2206047
methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 1312734
N-(2,4-dimethylphenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30172229

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate (CID 21372341) is dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is UNDAQGCKJVEQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O8S/c1-17-9-12-19(13-10-17)37(32,33)28(22-7-5-6-8-23(22)34-2)16-24(29)27-21-15-18(25(30)35-3)11-14-20(21)26(31)36-4/h5-15H,16H2,1-4H3,(H,27,29).
What are the key properties of dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 526.57 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 21372341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).