(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

C24H27N3O7S — CID 2093561

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

(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2093561) has the molecular formula C24H27N3O7S and a molecular weight of 501.56 g/mol. Its IUPAC name is (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
• PubChem CID: 2093561
• Molecular Formula: C24H27N3O7S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.16
• IUPAC Name: (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
• SMILES: CCOc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)C2=O)cc1
• InChI: InChI=1S/C24H27N3O7S/c1-2-32-18-5-3-17(4-6-18)27-23(28)16-20(24(27)29)25-9-11-26(12-10-25)35(30,31)19-7-8-21-22(15-19)34-14-13-33-21/h3-8,15,20H,2,9-14,16H2,1H3/t20-/m0/s1
• InChIKey: BWTBLXGECPLKQN-FQEVSTJZSA-N
• XLogP: 1.49
• TPSA: 105.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (CID 2093561) is (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.

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

The canonical SMILES for (3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)C2=O)cc1.

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

The InChIKey is BWTBLXGECPLKQN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N3O7S/c1-2-32-18-5-3-17(4-6-18)27-23(28)16-20(24(27)29)25-9-11-26(12-10-25)35(30,31)19-7-8-21-22(15-19)34-14-13-33-21/h3-8,15,20H,2,9-14,16H2,1H3/t20-/m0/s1.

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

(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 501.56 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2093561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).