2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole

C₂₀H₂₅N₃O₂S — CID 155550580

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

2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole (PubChem CID 155550580) has the molecular formula C₂₀H₂₅N₃O₂S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole.

Molecular Properties

• Compound Name: 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole
• PubChem CID: 155550580
• Molecular Formula: C₂₀H₂₅N₃O₂S
• Molecular Weight: 371.51 g/mol
• Exact Mass: 371.17
• IUPAC Name: 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole
• SMILES: CCN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
• InChI: InChI=1S/C20H25N3O2S/c1-2-21-11-13-22(14-12-21)20-10-6-7-17-15-23(16-19(17)20)26(24,25)18-8-4-3-5-9-18/h3-10H,2,11-16H2,1H3
• InChIKey: KOFBMNJKMVTHSV-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.51
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole (CID 155550580) is 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole.

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

The canonical SMILES for 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole is CCN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1.

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

The InChIKey is KOFBMNJKMVTHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-2-21-11-13-22(14-12-21)20-10-6-7-17-15-23(16-19(17)20)26(24,25)18-8-4-3-5-9-18/h3-10H,2,11-16H2,1H3.

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

2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole has a molecular weight of 371.51 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 155550580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155550580 — identifiers, structure, computed properties (public domain)

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