methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate

C19H22N2O5S — CID 2212453

IUPACmethyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-13-5-10-17(14(2)11-13)21(27(4,24)25)12-18(22)20-16-8-6-15(7-9-16)19(23)26-3/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyHTOVRBJJYVZIKN-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.49
Rot. Bonds6

About methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate

methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 2212453) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID2212453
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-13-5-10-17(14(2)11-13)21(27(4,24)25)12-18(22)20-16-8-6-15(7-9-16)19(23)26-3/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyHTOVRBJJYVZIKN-UHFFFAOYSA-N
XLogP2.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126256600
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodophenyl)acetamide
CID 998752
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 1338023
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-phenylacetamide
CID 30168671
methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153979
methyl 4-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153933
N-(4-butylphenyl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 17201138
N-[4-(cyanomethyl)phenyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1138681
N-(4-chlorophenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 994386
N-(4-acetamidophenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 113153893
methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156049
dimethyl 5-[[2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,3-dicarboxylate
CID 30276302

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 2212453) is methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is HTOVRBJJYVZIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13-5-10-17(14(2)11-13)21(27(4,24)25)12-18(22)20-16-8-6-15(7-9-16)19(23)26-3/h5-11H,12H2,1-4H3,(H,20,22).
What are the key properties of methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 390.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 2212453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).