methyl 2-[6-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate

C20H20N2O8S — CID 95063559

About methyl 2-[6-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate

methyl 2-[6-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate (PubChem CID 95063559) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is methyl 2-[6-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
• PubChem CID: 95063559
• Molecular Formula: C20H20N2O8S
• Molecular Weight: 448.45 g/mol
• Exact Mass: 448.09
• IUPAC Name: methyl 2-[6-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
• SMILES: COC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)C[C@@H]3COc4ccccc4O3)ccc21
• InChI: InChI=1S/C20H20N2O8S/c1-21(10-13-12-28-16-5-3-4-6-17(16)29-13)31(25,26)14-7-8-15-18(9-14)30-20(24)22(15)11-19(23)27-2/h3-9,13H,10-12H2,1-2H3/t13-/m1/s1
• InChIKey: ZDYYZZBLEYSDPX-CYBMUJFWSA-N
• XLogP: 1.23
• TPSA: 117.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.45
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate (CID 95063559) is methyl 2-[6-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[6-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate is COC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)C[C@@H]3COc4ccccc4O3)ccc21.

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

The InChIKey is ZDYYZZBLEYSDPX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N2O8S/c1-21(10-13-12-28-16-5-3-4-6-17(16)29-13)31(25,26)14-7-8-15-18(9-14)30-20(24)22(15)11-19(23)27-2/h3-9,13H,10-12H2,1-2H3/t13-/m1/s1.

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

methyl 2-[6-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate has a molecular weight of 448.45 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate is sourced from PubChem (CID 95063559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).