(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione

C26H26N3O6S+ — CID 2492375

About (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione

(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione (PubChem CID 2492375) has the molecular formula C26H26N3O6S+ and a molecular weight of 508.58 g/mol. Its IUPAC name is (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione
• PubChem CID: 2492375
• Molecular Formula: C26H26N3O6S+
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.15
• IUPAC Name: (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione
• SMILES: O=C1C[C@H]([NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1c1ccc2ccccc2c1
• InChI: InChI=1S/C26H25N3O6S/c30-25-17-22(26(31)29(25)20-6-5-18-3-1-2-4-19(18)15-20)27-9-11-28(12-10-27)36(32,33)21-7-8-23-24(16-21)35-14-13-34-23/h1-8,15-16,22H,9-14,17H2/p+1/t22-/m0/s1
• InChIKey: IDDCKVRTYNIQQV-QFIPXVFZSA-O
• XLogP: 0.83
• TPSA: 97.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione (CID 2492375) is (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1c1ccc2ccccc2c1.

What is the InChIKey of (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione?

The InChIKey is IDDCKVRTYNIQQV-QFIPXVFZSA-O. The full InChI is InChI=1S/C26H25N3O6S/c30-25-17-22(26(31)29(25)20-6-5-18-3-1-2-4-19(18)15-20)27-9-11-28(12-10-27)36(32,33)21-7-8-23-24(16-21)35-14-13-34-23/h1-8,15-16,22H,9-14,17H2/p+1/t22-/m0/s1.

What are the key properties of (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione?

(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione has a molecular weight of 508.58 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 2492375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).