methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate

C21H21N3O6S — CID 68505391

About methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate

methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate (PubChem CID 68505391) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate
• PubChem CID: 68505391
• Molecular Formula: C21H21N3O6S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.12
• IUPAC Name: methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate
• SMILES: COC(=O)[C@H](NS(=O)(=O)c1ccc2oc3cc(-c4noc(C)n4)ccc3c2c1)C(C)C
• InChI: InChI=1S/C21H21N3O6S/c1-11(2)19(21(25)28-4)24-31(26,27)14-6-8-17-16(10-14)15-7-5-13(9-18(15)29-17)20-22-12(3)30-23-20/h5-11,19,24H,1-4H3/t19-/m1/s1
• InChIKey: GSHXGIGTHRYIIY-LJQANCHMSA-N
• XLogP: 3.42
• TPSA: 124.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate?

The IUPAC name of methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate (CID 68505391) is methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate.

What is the SMILES notation for methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate?

The canonical SMILES for methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc2oc3cc(-c4noc(C)n4)ccc3c2c1)C(C)C.

What is the InChIKey of methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate?

The InChIKey is GSHXGIGTHRYIIY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-11(2)19(21(25)28-4)24-31(26,27)14-6-8-17-16(10-14)15-7-5-13(9-18(15)29-17)20-22-12(3)30-23-20/h5-11,19,24H,1-4H3/t19-/m1/s1.

What are the key properties of methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate?

methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate has a molecular weight of 443.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate is sourced from PubChem (CID 68505391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).