1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate

C17H17NO6S — CID 17443994

IUPAC1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)Oc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H17NO6S/c1-11(2)18-25(20,21)14-5-3-4-12(8-14)17(19)24-13-6-7-15-16(9-13)23-10-22-15/h3-9,11,18H,10H2,1-2H3
InChIKeyWJXLOGNIXYNQTR-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.32
Rot. Bonds5

About 1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate

1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 17443994) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate
PubChem CID17443994
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1cccc(C(=O)Oc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H17NO6S/c1-11(2)18-25(20,21)14-5-3-4-12(8-14)17(19)24-13-6-7-15-16(9-13)23-10-22-15/h3-9,11,18H,10H2,1-2H3
InChIKeyWJXLOGNIXYNQTR-UHFFFAOYSA-N
XLogP2.32
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 34879550
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate
CID 51335512
methyl 3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]sulfamoyl]benzoate
CID 94612899
1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate
CID 8777258
(2-chlorophenyl) 3-(propan-2-ylsulfamoyl)benzoate
CID 26698526
(3-carbamoylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 55642965
methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate
CID 31765938
3-acetyl-N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzenesulfonamide
CID 90576329
(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 18134771
1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
3-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzenesulfonamide
CID 9188984

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate (CID 17443994) is 1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1cccc(C(=O)Oc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is WJXLOGNIXYNQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-11(2)18-25(20,21)14-5-3-4-12(8-14)17(19)24-13-6-7-15-16(9-13)23-10-22-15/h3-9,11,18H,10H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate?
1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 363.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 17443994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).