1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate

C18H19NO6S — CID 2669371

IUPAC1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19NO6S/c1-3-19(4-2)26(21,22)15-8-5-13(6-9-15)18(20)25-14-7-10-16-17(11-14)24-12-23-16/h5-11H,3-4,12H2,1-2H3
InChIKeyBTMWJCGDBMWKQP-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.66
Rot. Bonds6

About 1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate

1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate (PubChem CID 2669371) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
PubChem CID2669371
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19NO6S/c1-3-19(4-2)26(21,22)15-8-5-13(6-9-15)18(20)25-14-7-10-16-17(11-14)24-12-23-16/h5-11H,3-4,12H2,1-2H3
InChIKeyBTMWJCGDBMWKQP-UHFFFAOYSA-N
XLogP2.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705320
N-(1,3-benzodioxol-5-yl)-4-(diethylsulfamoyl)benzamide
CID 2582581
(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
CID 2678971
1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7913415
[4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate
CID 8867429
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
CID 4829259
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 16527713
1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2669322
1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192033

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate (CID 2669371) is 1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate?
The InChIKey is BTMWJCGDBMWKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-3-19(4-2)26(21,22)15-8-5-13(6-9-15)18(20)25-14-7-10-16-17(11-14)24-12-23-16/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate?
1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate has a molecular weight of 377.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2669371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).