ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate

C16H15NO6S — CID 2106204

IUPACethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO6S/c1-2-21-16(18)11-3-6-13(7-4-11)24(19,20)17-12-5-8-14-15(9-12)23-10-22-14/h3-9,17H,2,10H2,1H3
InChIKeyIGPQROWQWDNBCA-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.39
Rot. Bonds5

About ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate

ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate (PubChem CID 2106204) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
PubChem CID2106204
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO6S/c1-2-21-16(18)11-3-6-13(7-4-11)24(19,20)17-12-5-8-14-15(9-12)23-10-22-14/h3-9,17H,2,10H2,1H3
InChIKeyIGPQROWQWDNBCA-UHFFFAOYSA-N
XLogP2.39
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650
4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide
CID 109058656
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522037
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
ethyl 4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]benzoate
CID 8844724
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109042295
N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3861859
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate
CID 7516354
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylbenzenesulfonamide
CID 7516335

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate (CID 2106204) is ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate is CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate?
The InChIKey is IGPQROWQWDNBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-2-21-16(18)11-3-6-13(7-4-11)24(19,20)17-12-5-8-14-15(9-12)23-10-22-14/h3-9,17H,2,10H2,1H3.
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate?
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate has a molecular weight of 349.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate is sourced from PubChem (CID 2106204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).