[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate

C20H23NO7S — CID 30791844

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OCC(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C20H23NO7S/c1-21-29(24,25)16-8-4-14(5-9-16)6-11-20(23)28-13-18(22)17-12-15(26-2)7-10-19(17)27-3/h4-5,7-10,12,21H,6,11,13H2,1-3H3
InChIKeyBNPOOMLWKVSPQS-UHFFFAOYSA-N
MW421.47 g/mol
LogP1.97
Rot. Bonds10

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate (PubChem CID 30791844) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
PubChem CID30791844
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OCC(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C20H23NO7S/c1-21-29(24,25)16-8-4-14(5-9-16)6-11-20(23)28-13-18(22)17-12-15(26-2)7-10-19(17)27-3/h4-5,7-10,12,21H,6,11,13H2,1-3H3
InChIKeyBNPOOMLWKVSPQS-UHFFFAOYSA-N
XLogP1.97
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7628991
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130906
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2411284
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55367003
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667364
N-(4-methoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 27228930
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 4316218
[(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55475988
N-[(3-methoxyphenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 47007299
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7629003
3-(2,5-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698323

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate (CID 30791844) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate is CNS(=O)(=O)c1ccc(CCC(=O)OCC(=O)c2cc(OC)ccc2OC)cc1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The InChIKey is BNPOOMLWKVSPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-21-29(24,25)16-8-4-14(5-9-16)6-11-20(23)28-13-18(22)17-12-15(26-2)7-10-19(17)27-3/h4-5,7-10,12,21H,6,11,13H2,1-3H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate has a molecular weight of 421.47 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate is sourced from PubChem (CID 30791844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).