[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate

C18H19NO7S — CID 18077538

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(OC)c1
InChIInChI=1S/C18H19NO7S/c1-24-14-7-8-15(17(10-14)25-2)16(20)11-26-18(21)12-5-4-6-13(9-12)19-27(3,22)23/h4-10,19H,11H2,1-3H3
InChIKeyJGVABAMUJPMHNZ-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.12
Rot. Bonds8

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate (PubChem CID 18077538) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
PubChem CID18077538
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(OC)c1
InChIInChI=1S/C18H19NO7S/c1-24-14-7-8-15(17(10-14)25-2)16(20)11-26-18(21)12-5-4-6-13(9-12)19-27(3,22)23/h4-10,19H,11H2,1-3H3
InChIKeyJGVABAMUJPMHNZ-UHFFFAOYSA-N
XLogP2.12
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657144
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864763
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-phenylbenzoate
CID 2520644
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501210
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23993413
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133589
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833977
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970701
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 2604638
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-benzamidobenzoate
CID 2663411
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(methylamino)benzoate
CID 7953621
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2637857

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate (CID 18077538) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate is COc1ccc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The InChIKey is JGVABAMUJPMHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7S/c1-24-14-7-8-15(17(10-14)25-2)16(20)11-26-18(21)12-5-4-6-13(9-12)19-27(3,22)23/h4-10,19H,11H2,1-3H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate has a molecular weight of 393.42 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 18077538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).