methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate

C18H20N2O5S — CID 21372789

IUPACmethyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)c1C
InChIInChI=1S/C18H20N2O5S/c1-13-15(18(22)25-2)10-7-11-16(13)19-17(21)12-20(26(3,23)24)14-8-5-4-6-9-14/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyAAYRDKZHQFMWJM-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.19
Rot. Bonds6

About methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate

methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 21372789) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID21372789
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namemethyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)c1C
InChIInChI=1S/C18H20N2O5S/c1-13-15(18(22)25-2)10-7-11-16(13)19-17(21)12-20(26(3,23)24)14-8-5-4-6-9-14/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyAAYRDKZHQFMWJM-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 2-methyl-3-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 126270185
methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2970076
methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 126253872
methyl 3-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2210187
methyl 3-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2209012
methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 21372786
methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 21371889
methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1097999
methyl 2-methyl-3-[[2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetyl]amino]benzoate
CID 30269435
methyl 3-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-methylbenzoate
CID 126331204
methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate
CID 21371799
methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate
CID 126273538

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate (CID 21372789) is methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)c1C.
What is the InChIKey of methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is AAYRDKZHQFMWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-13-15(18(22)25-2)10-7-11-16(13)19-17(21)12-20(26(3,23)24)14-8-5-4-6-9-14/h4-11H,12H2,1-3H3,(H,19,21).
What are the key properties of methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate?
methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]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 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 21372789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).