N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

C24H26N4O5S2 — CID 4139190

About N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 4139190) has the molecular formula C24H26N4O5S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
• PubChem CID: 4139190
• Molecular Formula: C24H26N4O5S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.13
• IUPAC Name: N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)sc2c1
• InChI: InChI=1S/C24H26N4O5S2/c1-5-27(6-2)35(32,33)15-11-12-18-19(13-15)34-24(25-18)26-21(29)20(14(3)4)28-22(30)16-9-7-8-10-17(16)23(28)31/h7-14,20H,5-6H2,1-4H3,(H,25,26,29)
• InChIKey: RJPUJISPNQXZJB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.59
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-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?

The IUPAC name of N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (CID 4139190) is N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

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

The canonical SMILES for N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)sc2c1.

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

The InChIKey is RJPUJISPNQXZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S2/c1-5-27(6-2)35(32,33)15-11-12-18-19(13-15)34-24(25-18)26-21(29)20(14(3)4)28-22(30)16-9-7-8-10-17(16)23(28)31/h7-14,20H,5-6H2,1-4H3,(H,25,26,29).

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

N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 514.63 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 4139190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).