dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate

C22H26N2O7S — CID 30276302

IUPACdimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)cc(C(=O)OC)c1
InChIInChI=1S/C22H26N2O7S/c1-13-7-14(2)20(15(3)8-13)24(32(6,28)29)12-19(25)23-18-10-16(21(26)30-4)9-17(11-18)22(27)31-5/h7-11H,12H2,1-6H3,(H,23,25)
InChIKeyRWXOPNSXKIFCRU-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.59
Rot. Bonds7

About dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 30276302) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID30276302
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Namedimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)cc(C(=O)OC)c1
InChIInChI=1S/C22H26N2O7S/c1-13-7-14(2)20(15(3)8-13)24(32(6,28)29)12-19(25)23-18-10-16(21(26)30-4)9-17(11-18)22(27)31-5/h7-11H,12H2,1-6H3,(H,23,25)
InChIKeyRWXOPNSXKIFCRU-UHFFFAOYSA-N
XLogP2.59
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

N-(3,5-dichlorophenyl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30261658
methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2212453
methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153979
butyl 4-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30276378
N-(4-phenoxyphenyl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30260344
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207
methyl 4-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153933
methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156049
N-(2,4-dimethoxyphenyl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30260907
N-(4-phenylmethoxyphenyl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30266049
dimethyl 5-[[2-[(2,4-dimethylphenyl)methyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate
CID 9045702
N-(5-chloro-2-methylphenyl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30265111

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate (CID 30276302) is dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is RWXOPNSXKIFCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-13-7-14(2)20(15(3)8-13)24(32(6,28)29)12-19(25)23-18-10-16(21(26)30-4)9-17(11-18)22(27)31-5/h7-11H,12H2,1-6H3,(H,23,25).
What are the key properties of dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 462.52 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 30276302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).