[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate

C18H19NO7S — CID 18080550

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc(OC)c1
InChIInChI=1S/C18H19NO7S/c1-24-13-8-12(9-14(10-13)25-2)19-17(20)11-26-18(21)15-6-4-5-7-16(15)27(3,22)23/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyGQJJHGGEICWPLK-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.90
Rot. Bonds7

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate (PubChem CID 18080550) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
PubChem CID18080550
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc(OC)c1
InChIInChI=1S/C18H19NO7S/c1-24-13-8-12(9-14(10-13)25-2)19-17(20)11-26-18(21)15-6-4-5-7-16(15)27(3,22)23/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyGQJJHGGEICWPLK-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

[2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18127503
[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725213
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate
CID 18127500
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484664
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518490
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555202
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520086
[2-(methylcarbamoylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724769
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 27625804
2-O-[2-(4-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505239

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate (CID 18080550) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate is COc1cc(NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The InChIKey is GQJJHGGEICWPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7S/c1-24-13-8-12(9-14(10-13)25-2)19-17(20)11-26-18(21)15-6-4-5-7-16(15)27(3,22)23/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate 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 [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 18080550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).