N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide

C26H30N4O5S2 — CID 4577951

About N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide

N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 4577951) has the molecular formula C26H30N4O5S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide
• PubChem CID: 4577951
• Molecular Formula: C26H30N4O5S2
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.17
• IUPAC Name: N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc2nc(NC(=O)C(C)N3C(=O)c4ccccc4C3=O)sc2c1
• InChI: InChI=1S/C26H30N4O5S2/c1-4-6-14-29(15-7-5-2)37(34,35)18-12-13-21-22(16-18)36-26(27-21)28-23(31)17(3)30-24(32)19-10-8-9-11-20(19)25(30)33/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,27,28,31)
• InChIKey: LKRXQBWQIPNCQC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
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 N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide?

The IUPAC name of N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide (CID 4577951) is N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide.

What is the SMILES notation for N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide?

The canonical SMILES for N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide is CCCCN(CCCC)S(=O)(=O)c1ccc2nc(NC(=O)C(C)N3C(=O)c4ccccc4C3=O)sc2c1.

What is the InChIKey of N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide?

The InChIKey is LKRXQBWQIPNCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S2/c1-4-6-14-29(15-7-5-2)37(34,35)18-12-13-21-22(16-18)36-26(27-21)28-23(31)17(3)30-24(32)19-10-8-9-11-20(19)25(30)33/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,27,28,31).

What are the key properties of N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide?

N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 542.68 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 4577951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).