methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate

C19H22N2O5S — CID 113153979

IUPACmethyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-13-9-14(2)11-17(10-13)21(27(4,24)25)12-18(22)20-16-7-5-15(6-8-16)19(23)26-3/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyMFZAKUHRXGXXCR-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.49
Rot. Bonds6

About methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate

methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 113153979) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID113153979
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-13-9-14(2)11-17(10-13)21(27(4,24)25)12-18(22)20-16-7-5-15(6-8-16)19(23)26-3/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyMFZAKUHRXGXXCR-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-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153933
N-(4-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 51343114
methyl 4-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2212453
methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539381
methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156049
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)acetamide
CID 51343121
methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539828
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 51343111
methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 30464552
ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 99952351
ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361162
methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156070

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 113153979) is methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is MFZAKUHRXGXXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13-9-14(2)11-17(10-13)21(27(4,24)25)12-18(22)20-16-7-5-15(6-8-16)19(23)26-3/h5-11H,12H2,1-4H3,(H,20,22).
What are the key properties of methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
methyl 4-[[2-(3,5-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-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 113153979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).