[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

C20H21NO7S — CID 8705320

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO7S/c1-3-21(4-2)29(24,25)16-8-5-14(6-9-16)20(23)26-12-17(22)15-7-10-18-19(11-15)28-13-27-18/h5-11H,3-4,12-13H2,1-2H3
InChIKeyUQECGXJVVZDWQJ-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.49
Rot. Bonds8

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 8705320) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID8705320
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO7S/c1-3-21(4-2)29(24,25)16-8-5-14(6-9-16)20(23)26-12-17(22)15-7-10-18-19(11-15)28-13-27-18/h5-11H,3-4,12-13H2,1-2H3
InChIKeyUQECGXJVVZDWQJ-UHFFFAOYSA-N
XLogP2.49
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753651
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507555
[2-oxo-2-(4-propylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate
CID 55314582
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate
CID 8000290
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 71905375
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 16527713
N-(1,3-benzodioxol-5-yl)-4-(diethylsulfamoyl)benzamide
CID 2582581
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7594620
3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020847
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837869
[2-(2-fluorophenyl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705370

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (CID 8705320) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is UQECGXJVVZDWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-3-21(4-2)29(24,25)16-8-5-14(6-9-16)20(23)26-12-17(22)15-7-10-18-19(11-15)28-13-27-18/h5-11H,3-4,12-13H2,1-2H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 419.46 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 8705320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).