7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde

C₁₃H₇Cl₂N₃O₃S — CID 151802903

About 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde

7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 151802903) has the molecular formula C₁₃H₇Cl₂N₃O₃S and a molecular weight of 356.19 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

• Compound Name: 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde
• PubChem CID: 151802903
• Molecular Formula: C₁₃H₇Cl₂N₃O₃S
• Molecular Weight: 356.19 g/mol
• Exact Mass: 354.96
• IUPAC Name: 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde
• SMILES: O=Cc1cc2c(Cl)nc(Cl)nc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H7Cl2N3O3S/c14-11-10-6-8(7-19)18(12(10)17-13(15)16-11)22(20,21)9-4-2-1-3-5-9/h1-7H
• InChIKey: RYZLPPHISJAQTC-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 81.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.19
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The IUPAC name of 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 151802903) is 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

What is the SMILES notation for 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The canonical SMILES for 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde is O=Cc1cc2c(Cl)nc(Cl)nc2n1S(=O)(=O)c1ccccc1.

What is the InChIKey of 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The InChIKey is RYZLPPHISJAQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N3O3S/c14-11-10-6-8(7-19)18(12(10)17-13(15)16-11)22(20,21)9-4-2-1-3-5-9/h1-7H.

What are the key properties of 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 356.19 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 151802903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151802903 — identifiers, structure, computed properties (public domain)

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