methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate

C17H16N2O7S — CID 4785902

IUPACmethyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C17H16N2O7S/c1-24-17(21)11-6-2-5-9-15(11)27(22,23)19-18-16(20)14-10-25-12-7-3-4-8-13(12)26-14/h2-9,14,19H,10H2,1H3,(H,18,20)
InChIKeyQLJCJVUEULRQCR-UHFFFAOYSA-N
MW392.39 g/mol
LogP0.62
Rot. Bonds5

About methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate

methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate (PubChem CID 4785902) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate
PubChem CID4785902
Molecular FormulaC17H16N2O7S
Molecular Weight392.39 g/mol
Exact Mass392.07
IUPAC Namemethyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C17H16N2O7S/c1-24-17(21)11-6-2-5-9-15(11)27(22,23)19-18-16(20)14-10-25-12-7-3-4-8-13(12)26-14/h2-9,14,19H,10H2,1H3,(H,18,20)
InChIKeyQLJCJVUEULRQCR-UHFFFAOYSA-N
XLogP0.62
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate (CID 4785902) is methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NNC(=O)C1COc2ccccc2O1.
What is the InChIKey of methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate?
The InChIKey is QLJCJVUEULRQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S/c1-24-17(21)11-6-2-5-9-15(11)27(22,23)19-18-16(20)14-10-25-12-7-3-4-8-13(12)26-14/h2-9,14,19H,10H2,1H3,(H,18,20).
What are the key properties of methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate?
methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate has a molecular weight of 392.39 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)sulfamoyl]benzoate is sourced from PubChem (CID 4785902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).