[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C18H17NO7S — CID 7448783

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H17NO7S/c1-19-27(22,23)14-4-2-3-13(9-14)18(21)26-11-15(20)12-5-6-16-17(10-12)25-8-7-24-16/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyVURLJDPRMLFFAX-UHFFFAOYSA-N
MW391.40 g/mol
LogP1.41
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 7448783) has the molecular formula C18H17NO7S and a molecular weight of 391.40 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID7448783
Molecular FormulaC18H17NO7S
Molecular Weight391.40 g/mol
Exact Mass391.07
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H17NO7S/c1-19-27(22,23)14-4-2-3-13(9-14)18(21)26-11-15(20)12-5-6-16-17(10-12)25-8-7-24-16/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyVURLJDPRMLFFAX-UHFFFAOYSA-N
XLogP1.41
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 7448783) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is VURLJDPRMLFFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7S/c1-19-27(22,23)14-4-2-3-13(9-14)18(21)26-11-15(20)12-5-6-16-17(10-12)25-8-7-24-16/h2-6,9-10,19H,7-8,11H2,1H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 391.40 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7448783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).