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

C21H23NO7S — CID 2562489

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H23NO7S/c1-3-22(4-2)30(25,26)17-7-5-6-16(12-17)21(24)29-14-18(23)15-8-9-19-20(13-15)28-11-10-27-19/h5-9,12-13H,3-4,10-11,14H2,1-2H3
InChIKeyPTOYVIJBEHHAMP-UHFFFAOYSA-N
MW433.48 g/mol
LogP2.53
Rot. Bonds8

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

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 2562489) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
PubChem CID2562489
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H23NO7S/c1-3-22(4-2)30(25,26)17-7-5-6-16(12-17)21(24)29-14-18(23)15-8-9-19-20(13-15)28-11-10-27-19/h5-9,12-13H,3-4,10-11,14H2,1-2H3
InChIKeyPTOYVIJBEHHAMP-UHFFFAOYSA-N
XLogP2.53
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.53
H-Bond Donors ≤ 50
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-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (CID 2562489) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=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-(diethylsulfamoyl)benzoate?
The InChIKey is PTOYVIJBEHHAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-3-22(4-2)30(25,26)17-7-5-6-16(12-17)21(24)29-14-18(23)15-8-9-19-20(13-15)28-11-10-27-19/h5-9,12-13H,3-4,10-11,14H2,1-2H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 433.48 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 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-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2562489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).