6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

C24H25FN4O4S — CID 172827750

About 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (PubChem CID 172827750) has the molecular formula C24H25FN4O4S and a molecular weight of 484.55 g/mol. Its IUPAC name is 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
• PubChem CID: 172827750
• Molecular Formula: C24H25FN4O4S
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.16
• IUPAC Name: 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
• SMILES: Cc1cc(C)c(Oc2nc(C(C)(C)C)ccc2C(=O)/N=N/S(=O)(=O)c2cccc(F)n2)c(C)c1
• InChI: InChI=1S/C24H25FN4O4S/c1-14-12-15(2)21(16(3)13-14)33-23-17(10-11-18(26-23)24(4,5)6)22(30)28-29-34(31,32)20-9-7-8-19(25)27-20/h7-13H,1-6H3/b29-28+
• InChIKey: VCHFBGKAKRAHMI-ZQHSETAFSA-N
• XLogP: 5.61
• TPSA: 110.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

The IUPAC name of 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (CID 172827750) is 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

What is the SMILES notation for 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

The canonical SMILES for 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is Cc1cc(C)c(Oc2nc(C(C)(C)C)ccc2C(=O)/N=N/S(=O)(=O)c2cccc(F)n2)c(C)c1.

What is the InChIKey of 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

The InChIKey is VCHFBGKAKRAHMI-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H25FN4O4S/c1-14-12-15(2)21(16(3)13-14)33-23-17(10-11-18(26-23)24(4,5)6)22(30)28-29-34(31,32)20-9-7-8-19(25)27-20/h7-13H,1-6H3/b29-28+.

What are the key properties of 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide has a molecular weight of 484.55 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonylimino]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 172827750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).