methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate

C18H20N2O5S — CID 113156049

IUPACmethyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)Nc2cccc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20N2O5S/c1-13-5-4-6-15(11-13)19-17(21)12-20(26(3,23)24)16-9-7-14(8-10-16)18(22)25-2/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyOHQSMEZNOVUSSI-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.19
Rot. Bonds6

About methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate

methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 113156049) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID113156049
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namemethyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)Nc2cccc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20N2O5S/c1-13-5-4-6-15(11-13)19-17(21)12-20(26(3,23)24)16-9-7-14(8-10-16)18(22)25-2/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyOHQSMEZNOVUSSI-UHFFFAOYSA-N
XLogP2.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156070
2-(4-iodo-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide
CID 1326606
methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539827
methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539381
methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153979
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide
CID 51343143
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-(3-methylphenyl)acetamide
CID 30257983
methyl 3-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]benzoate
CID 30272715
methyl 4-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153933
N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide
CID 113156289
methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539828
methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate
CID 56539474

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate (CID 113156049) is methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate is COC(=O)c1ccc(N(CC(=O)Nc2cccc(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is OHQSMEZNOVUSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-13-5-4-6-15(11-13)19-17(21)12-20(26(3,23)24)16-9-7-14(8-10-16)18(22)25-2/h4-11H,12H2,1-3H3,(H,19,21).
What are the key properties of methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate has a molecular weight of 376.43 g/mol, XLogP of 2.19, 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-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113156049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).