[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C22H24N2O7S — CID 40813009

About [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 40813009) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
• PubChem CID: 40813009
• Molecular Formula: C22H24N2O7S
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.13
• IUPAC Name: [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
• SMILES: CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)Cc2coc3cc(O)ccc23)cc1
• InChI: InChI=1S/C22H24N2O7S/c1-13(2)24-32(28,29)18-7-4-16(5-8-18)23-22(27)14(3)31-21(26)10-15-12-30-20-11-17(25)6-9-19(15)20/h4-9,11-14,24-25H,10H2,1-3H3,(H,23,27)/t14-/m0/s1
• InChIKey: WEGWVQXFGWXWEZ-AWEZNQCLSA-N
• XLogP: 2.94
• TPSA: 134.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?

The IUPAC name of [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 40813009) is [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

What is the SMILES notation for [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?

The canonical SMILES for [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)Cc2coc3cc(O)ccc23)cc1.

What is the InChIKey of [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?

The InChIKey is WEGWVQXFGWXWEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-13(2)24-32(28,29)18-7-4-16(5-8-18)23-22(27)14(3)31-21(26)10-15-12-30-20-11-17(25)6-9-19(15)20/h4-9,11-14,24-25H,10H2,1-3H3,(H,23,27)/t14-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?

[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 460.51 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 40813009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).