propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate

C20H20N2O8S — CID 53052022

About propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate

propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate (PubChem CID 53052022) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate.

Molecular Properties

• Compound Name: propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
• PubChem CID: 53052022
• Molecular Formula: C20H20N2O8S
• Molecular Weight: 448.45 g/mol
• Exact Mass: 448.09
• IUPAC Name: propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
• SMILES: CCCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
• InChI: InChI=1S/C20H20N2O8S/c1-2-7-29-19(23)12-22-15-5-4-14(11-17(15)30-20(22)24)31(25,26)21-13-3-6-16-18(10-13)28-9-8-27-16/h3-6,10-11,21H,2,7-9,12H2,1H3
• InChIKey: BWDQTTFKNDKIMN-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 126.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.45
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate?

The IUPAC name of propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate (CID 53052022) is propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate.

What is the SMILES notation for propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate?

The canonical SMILES for propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate is CCCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21.

What is the InChIKey of propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate?

The InChIKey is BWDQTTFKNDKIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8S/c1-2-7-29-19(23)12-22-15-5-4-14(11-17(15)30-20(22)24)31(25,26)21-13-3-6-16-18(10-13)28-9-8-27-16/h3-6,10-11,21H,2,7-9,12H2,1H3.

What are the key properties of propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate?

propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate has a molecular weight of 448.45 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]acetate is sourced from PubChem (CID 53052022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).