cyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate

C13H15NO6S — CID 65382241

IUPACcyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESNS(=O)(=O)c1cc2c(c(C(=O)OCC3CC3)c1)OCCO2
InChIInChI=1S/C13H15NO6S/c14-21(16,17)9-5-10(13(15)20-7-8-1-2-8)12-11(6-9)18-3-4-19-12/h5-6,8H,1-4,7H2,(H2,14,16,17)
InChIKeyQETYUJIHTUDCND-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.67
Rot. Bonds4

About cyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate

cyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 65382241) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is cyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate
PubChem CID65382241
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Namecyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESNS(=O)(=O)c1cc2c(c(C(=O)OCC3CC3)c1)OCCO2
InChIInChI=1S/C13H15NO6S/c14-21(16,17)9-5-10(13(15)20-7-8-1-2-8)12-11(6-9)18-3-4-19-12/h5-6,8H,1-4,7H2,(H2,14,16,17)
InChIKeyQETYUJIHTUDCND-UHFFFAOYSA-N
XLogP0.67
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of cyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 65382241) is cyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for cyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for cyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate is NS(=O)(=O)c1cc2c(c(C(=O)OCC3CC3)c1)OCCO2.
What is the InChIKey of cyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is QETYUJIHTUDCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c14-21(16,17)9-5-10(13(15)20-7-8-1-2-8)12-11(6-9)18-3-4-19-12/h5-6,8H,1-4,7H2,(H2,14,16,17).
What are the key properties of cyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate?
cyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 313.33 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 65382241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).