[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C23H22N2O7S — CID 2105938

IUPAC[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1
InChIInChI=1S/C23H22N2O7S/c1-14-9-19(15(2)25(14)17-7-8-21-22(11-17)32-13-31-21)20(26)12-30-23(27)16-5-4-6-18(10-16)33(28,29)24-3/h4-11,24H,12-13H2,1-3H3
InChIKeyYEVILGUZVGDSSZ-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.77
Rot. Bonds7

About [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2105938) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2105938
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1
InChIInChI=1S/C23H22N2O7S/c1-14-9-19(15(2)25(14)17-7-8-21-22(11-17)32-13-31-21)20(26)12-30-23(27)16-5-4-6-18(10-16)33(28,29)24-3/h4-11,24H,12-13H2,1-3H3
InChIKeyYEVILGUZVGDSSZ-UHFFFAOYSA-N
XLogP2.77
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2105938) is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is YEVILGUZVGDSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-14-9-19(15(2)25(14)17-7-8-21-22(11-17)32-13-31-21)20(26)12-30-23(27)16-5-4-6-18(10-16)33(28,29)24-3/h4-11,24H,12-13H2,1-3H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 470.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2105938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).