2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole

C₂₁H₂₇N₃O₂S — CID 155557986

About 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole

2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole (PubChem CID 155557986) has the molecular formula C₂₁H₂₇N₃O₂S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole.

Molecular Properties

• Compound Name: 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole
• PubChem CID: 155557986
• Molecular Formula: C₂₁H₂₇N₃O₂S
• Molecular Weight: 385.53 g/mol
• Exact Mass: 385.18
• IUPAC Name: 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole
• SMILES: CCCN1CCN(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
• InChI: InChI=1S/C21H27N3O2S/c1-2-10-22-11-13-23(14-12-22)20-9-8-18-16-24(17-19(18)15-20)27(25,26)21-6-4-3-5-7-21/h3-9,15H,2,10-14,16-17H2,1H3
• InChIKey: WBVCIPQEKGGLDT-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.53
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole?

The IUPAC name of 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole (CID 155557986) is 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole.

What is the SMILES notation for 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole?

The canonical SMILES for 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole is CCCN1CCN(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1.

What is the InChIKey of 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole?

The InChIKey is WBVCIPQEKGGLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-2-10-22-11-13-23(14-12-22)20-9-8-18-16-24(17-19(18)15-20)27(25,26)21-6-4-3-5-7-21/h3-9,15H,2,10-14,16-17H2,1H3.

What are the key properties of 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole?

2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole has a molecular weight of 385.53 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonyl)-5-(4-propylpiperazin-1-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 155557986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155557986 — identifiers, structure, computed properties (public domain)

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