dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate

C21H24N2O7S — CID 126256600

IUPACdimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)c1
InChIInChI=1S/C21H24N2O7S/c1-13-6-9-18(14(2)10-13)23(31(5,27)28)12-19(24)22-17-11-15(20(25)29-3)7-8-16(17)21(26)30-4/h6-11H,12H2,1-5H3,(H,22,24)
InChIKeyLLMQMNRGIQQORQ-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.28
Rot. Bonds7

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

dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 126256600) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID126256600
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Namedimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)c1
InChIInChI=1S/C21H24N2O7S/c1-13-6-9-18(14(2)10-13)23(31(5,27)28)12-19(24)22-17-11-15(20(25)29-3)7-8-16(17)21(26)30-4/h6-11H,12H2,1-5H3,(H,22,24)
InChIKeyLLMQMNRGIQQORQ-UHFFFAOYSA-N
XLogP2.28
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126276858
methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2212453
dimethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 3476638
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylphenyl)acetamide
CID 30168672
dimethyl 2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126414254
methyl 3-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 1311422
dimethyl 2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 21372341
N-(2-chlorophenyl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1203982
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-phenylacetamide
CID 30168671
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylphenyl)acetamide
CID 1312515
N-(2,4-dimethylphenyl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 1320489
methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371834

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate (CID 126256600) is dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)c1.
What is the InChIKey of dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is LLMQMNRGIQQORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-13-6-9-18(14(2)10-13)23(31(5,27)28)12-19(24)22-17-11-15(20(25)29-3)7-8-16(17)21(26)30-4/h6-11H,12H2,1-5H3,(H,22,24).
What are the key properties of dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 448.50 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 126256600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).