[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate

C28H27N3O7S — CID 155968334

About [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate

[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate (PubChem CID 155968334) has the molecular formula C28H27N3O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate.

Molecular Properties

• Compound Name: [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate
• PubChem CID: 155968334
• Molecular Formula: C28H27N3O7S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.16
• IUPAC Name: [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate
• SMILES: Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1
• InChI: InChI=1S/C28H27N3O7S/c1-16(2)30-39(36,37)21-12-9-19(10-13-21)29-25(32)18(4)38-28(35)22-14-11-20(15-17(22)3)31-26(33)23-7-5-6-8-24(23)27(31)34/h5-16,18,30H,1-4H3,(H,29,32)
• InChIKey: LGSAEZQBNGCCHE-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 138.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate?

The IUPAC name of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate (CID 155968334) is [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate.

What is the SMILES notation for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate?

The canonical SMILES for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate is Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1.

What is the InChIKey of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate?

The InChIKey is LGSAEZQBNGCCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7S/c1-16(2)30-39(36,37)21-12-9-19(10-13-21)29-25(32)18(4)38-28(35)22-14-11-20(15-17(22)3)31-26(33)23-7-5-6-8-24(23)27(31)34/h5-16,18,30H,1-4H3,(H,29,32).

What are the key properties of [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate?

[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate has a molecular weight of 549.61 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoate is sourced from PubChem (CID 155968334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).