XPKXEUGCFJSWLR-UHFFFAOYSA-N

C₂₂H₂₂FN₃O₃S — CID 121252024

About XPKXEUGCFJSWLR-UHFFFAOYSA-N

XPKXEUGCFJSWLR-UHFFFAOYSA-N (PubChem CID 121252024) has the molecular formula C₂₂H₂₂FN₃O₃S and a molecular weight of 427.50 g/mol. Its IUPAC name is 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: XPKXEUGCFJSWLR-UHFFFAOYSA-N
• PubChem CID: 121252024
• Molecular Formula: C₂₂H₂₂FN₃O₃S
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.14
• IUPAC Name: 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide
• SMILES: Cc1ccc(-c2nc(C(C)(C)C)ccc2C(=O)NS(=O)(=O)c2cccc(F)n2)cc1
• InChI: InChI=1S/C22H22FN3O3S/c1-14-8-10-15(11-9-14)20-16(12-13-17(24-20)22(2,3)4)21(27)26-30(28,29)19-7-5-6-18(23)25-19/h5-13H,1-4H3,(H,26,27)
• InChIKey: XPKXEUGCFJSWLR-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 89.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of XPKXEUGCFJSWLR-UHFFFAOYSA-N?

The IUPAC name of XPKXEUGCFJSWLR-UHFFFAOYSA-N (CID 121252024) is 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide.

What is the SMILES notation for XPKXEUGCFJSWLR-UHFFFAOYSA-N?

The canonical SMILES for XPKXEUGCFJSWLR-UHFFFAOYSA-N is Cc1ccc(-c2nc(C(C)(C)C)ccc2C(=O)NS(=O)(=O)c2cccc(F)n2)cc1.

What is the InChIKey of XPKXEUGCFJSWLR-UHFFFAOYSA-N?

The InChIKey is XPKXEUGCFJSWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-14-8-10-15(11-9-14)20-16(12-13-17(24-20)22(2,3)4)21(27)26-30(28,29)19-7-5-6-18(23)25-19/h5-13H,1-4H3,(H,26,27).

What are the key properties of XPKXEUGCFJSWLR-UHFFFAOYSA-N?

XPKXEUGCFJSWLR-UHFFFAOYSA-N has a molecular weight of 427.50 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for XPKXEUGCFJSWLR-UHFFFAOYSA-N is sourced from PubChem (CID 121252024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121252024 — identifiers, structure, computed properties (public domain)

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