3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione

C29H31N5O6S2 — CID 22562411

About 3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione

3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione (PubChem CID 22562411) has the molecular formula C29H31N5O6S2 and a molecular weight of 609.73 g/mol. Its IUPAC name is 3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione
• PubChem CID: 22562411
• Molecular Formula: C29H31N5O6S2
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.17
• IUPAC Name: 3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione
• SMILES: CC1=C(CCCCCCN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C(=O)N(c2ccc3c(c2)COC3=O)C1=O
• InChI: InChI=1S/C29H31N5O6S2/c1-19-22(28(36)34(27(19)35)21-10-11-23-20(17-21)18-40-29(23)37)7-4-2-3-5-12-32-13-15-33(16-14-32)42(38,39)25-9-6-8-24-26(25)31-41-30-24/h6,8-11,17H,2-5,7,12-16,18H2,1H3
• InChIKey: PMUNENBQQXJKHM-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 130.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione?

The IUPAC name of 3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione (CID 22562411) is 3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione.

What is the SMILES notation for 3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione?

The canonical SMILES for 3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione is CC1=C(CCCCCCN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C(=O)N(c2ccc3c(c2)COC3=O)C1=O.

What is the InChIKey of 3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione?

The InChIKey is PMUNENBQQXJKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6S2/c1-19-22(28(36)34(27(19)35)21-10-11-23-20(17-21)18-40-29(23)37)7-4-2-3-5-12-32-13-15-33(16-14-32)42(38,39)25-9-6-8-24-26(25)31-41-30-24/h6,8-11,17H,2-5,7,12-16,18H2,1H3.

What are the key properties of 3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione?

3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione has a molecular weight of 609.73 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22562411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).