methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate

C18H19NO7S — CID 8728892

IUPACmethyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccccc2S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C18H19NO7S/c1-24-15-10-12(18(21)25-2)8-9-14(15)26-11-17(20)19-13-6-4-5-7-16(13)27(3,22)23/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyPOYFJKDLHNXSGA-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.90
Rot. Bonds7

About methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate

methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate (PubChem CID 8728892) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate
PubChem CID8728892
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Namemethyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccccc2S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C18H19NO7S/c1-24-15-10-12(18(21)25-2)8-9-14(15)26-11-17(20)19-13-6-4-5-7-16(13)27(3,22)23/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyPOYFJKDLHNXSGA-UHFFFAOYSA-N
XLogP1.90
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-methoxy-4-[2-oxo-2-(2-propoxyanilino)ethoxy]benzoate
CID 24571020
methyl 4-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethoxy]-3-methoxybenzoate
CID 8807995
2-hydroxyethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 32697010
[2-(2-methylsulfonylanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8738370
2-methylpropyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 24518174
2-(3,4-dimethylphenoxy)-N-(2-methylsulfonylphenyl)acetamide
CID 9137896
butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 18289886
2-(4-acetyl-2-methoxyphenoxy)-N-(2-bromophenyl)acetamide
CID 26536729
4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-(2-methylsulfonylphenyl)benzamide
CID 55535206
methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
CID 36531543
[2-(diethylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 25441337
[2-oxo-2-(propylamino)ethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 3375002

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate (CID 8728892) is methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2ccccc2S(C)(=O)=O)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate?
The InChIKey is POYFJKDLHNXSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7S/c1-24-15-10-12(18(21)25-2)8-9-14(15)26-11-17(20)19-13-6-4-5-7-16(13)27(3,22)23/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate?
methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate has a molecular weight of 393.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 8728892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).