[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C21H24N2O7S — CID 25490068

About [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 25490068) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 25490068
• Molecular Formula: C21H24N2O7S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.13
• IUPAC Name: [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2COc3ccccc3O2)cc1
• InChI: InChI=1S/C21H24N2O7S/c1-13(2)23-31(26,27)16-10-8-15(9-11-16)22-20(24)14(3)29-21(25)19-12-28-17-6-4-5-7-18(17)30-19/h4-11,13-14,19,23H,12H2,1-3H3,(H,22,24)/t14-,19+/m0/s1
• InChIKey: HPNRHCHMUMBVDD-IFXJQAMLSA-N
• XLogP: 2.08
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
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] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 25490068) is [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2COc3ccccc3O2)cc1.

What is the InChIKey of [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is HPNRHCHMUMBVDD-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-13(2)23-31(26,27)16-10-8-15(9-11-16)22-20(24)14(3)29-21(25)19-12-28-17-6-4-5-7-18(17)30-19/h4-11,13-14,19,23H,12H2,1-3H3,(H,22,24)/t14-,19+/m0/s1.

What are the key properties of [(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 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] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 25490068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).