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

C18H20N2O6S — CID 1097999

IUPACmethyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C18H20N2O6S/c1-25-14-8-6-7-13(11-14)20(27(3,23)24)12-17(21)19-16-10-5-4-9-15(16)18(22)26-2/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyJSZKADWVQDWYQP-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.89
Rot. Bonds7

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

methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 1097999) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID1097999
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Namemethyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C18H20N2O6S/c1-25-14-8-6-7-13(11-14)20(27(3,23)24)12-17(21)19-16-10-5-4-9-15(16)18(22)26-2/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyJSZKADWVQDWYQP-UHFFFAOYSA-N
XLogP1.89
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 21372789
methyl 2-methyl-3-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 126270185
methyl 3-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2210187
N-(2,4-difluorophenyl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 1306853
N-(4-iodo-2-methylphenyl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 1302977
methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113157666
N-(2,6-difluorophenyl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 21372888
methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2970076
N-(3,4-dimethylphenyl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 1098104
N-benzyl-2-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 30267975
methyl 3-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 126253872
2-(3-ethoxy-N-methylsulfonylanilino)-N-(2-fluorophenyl)acetamide
CID 30264702

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 1097999) is methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is JSZKADWVQDWYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-25-14-8-6-7-13(11-14)20(27(3,23)24)12-17(21)19-16-10-5-4-9-15(16)18(22)26-2/h4-11H,12H2,1-3H3,(H,19,21).
What are the key properties of methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 392.43 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 1097999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).