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

C26H30N4O5S2 — CID 4291516

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

2-(1,3-dioxoisoindol-2-yl)-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbutanamide (PubChem CID 4291516) has the molecular formula C26H30N4O5S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbutanamide
• PubChem CID: 4291516
• Molecular Formula: C26H30N4O5S2
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.17
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbutanamide
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc2nc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)sc2c1
• InChI: InChI=1S/C26H30N4O5S2/c1-5-13-29(14-6-2)37(34,35)17-11-12-20-21(15-17)36-26(27-20)28-23(31)22(16(3)4)30-24(32)18-9-7-8-10-19(18)25(30)33/h7-12,15-16,22H,5-6,13-14H2,1-4H3,(H,27,28,31)
• InChIKey: UOXJNOMISMNYDO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.37
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 2-(1,3-dioxoisoindol-2-yl)-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbutanamide?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbutanamide (CID 4291516) is 2-(1,3-dioxoisoindol-2-yl)-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbutanamide.

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

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

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

The InChIKey is UOXJNOMISMNYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S2/c1-5-13-29(14-6-2)37(34,35)17-11-12-20-21(15-17)36-26(27-20)28-23(31)22(16(3)4)30-24(32)18-9-7-8-10-19(18)25(30)33/h7-12,15-16,22H,5-6,13-14H2,1-4H3,(H,27,28,31).

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

2-(1,3-dioxoisoindol-2-yl)-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbutanamide has a molecular weight of 542.68 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 4291516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).