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

C22H21Cl2N3O6S — CID 2412345

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

(3R)-1-(3,5-dichlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 2412345) has the molecular formula C22H21Cl2N3O6S and a molecular weight of 526.40 g/mol. Its IUPAC name is (3R)-1-(3,5-dichlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-1-(3,5-dichlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrrolidine-2,5-dione
• PubChem CID: 2412345
• Molecular Formula: C22H21Cl2N3O6S
• Molecular Weight: 526.40 g/mol
• Exact Mass: 525.05
• IUPAC Name: (3R)-1-(3,5-dichlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrrolidine-2,5-dione
• SMILES: O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C22H21Cl2N3O6S/c23-14-9-15(24)11-16(10-14)27-21(28)13-18(22(27)29)25-3-5-26(6-4-25)34(30,31)17-1-2-19-20(12-17)33-8-7-32-19/h1-2,9-12,18H,3-8,13H2/t18-/m1/s1
• InChIKey: RXGAGHVGXZJVRX-GOSISDBHSA-N
• XLogP: 2.40
• TPSA: 96.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.40
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,5-dichlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-1-(3,5-dichlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 2412345) is (3R)-1-(3,5-dichlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3R)-1-(3,5-dichlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrrolidine-2,5-dione is O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1.

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

The InChIKey is RXGAGHVGXZJVRX-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21Cl2N3O6S/c23-14-9-15(24)11-16(10-14)27-21(28)13-18(22(27)29)25-3-5-26(6-4-25)34(30,31)17-1-2-19-20(12-17)33-8-7-32-19/h1-2,9-12,18H,3-8,13H2/t18-/m1/s1.

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

(3R)-1-(3,5-dichlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 526.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(3,5-dichlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2412345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).