2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone

C26H28ClN3O5S — CID 162477331

About 2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone

2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone (PubChem CID 162477331) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone
• PubChem CID: 162477331
• Molecular Formula: C26H28ClN3O5S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.14
• IUPAC Name: 2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone
• SMILES: O=C(C(c1cccc(Cl)c1)C1CCCN1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
• InChI: InChI=1S/C26H28ClN3O5S/c27-20-4-1-3-17(11-20)25(22-5-2-8-28-22)26(31)29-13-18-15-30(16-19(18)14-29)36(32,33)21-6-7-23-24(12-21)35-10-9-34-23/h1,3-4,6-7,11-12,22,25,28H,2,5,8-10,13-16H2
• InChIKey: NDUWZCIJLSJAON-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone?

The IUPAC name of 2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone (CID 162477331) is 2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone.

What is the SMILES notation for 2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone?

The canonical SMILES for 2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone is O=C(C(c1cccc(Cl)c1)C1CCCN1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2.

What is the InChIKey of 2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone?

The InChIKey is NDUWZCIJLSJAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c27-20-4-1-3-17(11-20)25(22-5-2-8-28-22)26(31)29-13-18-15-30(16-19(18)14-29)36(32,33)21-6-7-23-24(12-21)35-10-9-34-23/h1,3-4,6-7,11-12,22,25,28H,2,5,8-10,13-16H2.

What are the key properties of 2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone?

2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone has a molecular weight of 530.05 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 162477331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).