6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide

C22H22FN3O3S — CID 121252024

IUPAC6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccc(-c2nc(C(C)(C)C)ccc2C(=O)NS(=O)(=O)c2cccc(F)n2)cc1
InChIInChI=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)
InChIKeyXPKXEUGCFJSWLR-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.01
Rot. Bonds4

About 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide

6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide (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 Name6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide
PubChem CID121252024
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccc(-c2nc(C(C)(C)C)ccc2C(=O)NS(=O)(=O)c2cccc(F)n2)cc1
InChIInChI=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)
InChIKeyXPKXEUGCFJSWLR-UHFFFAOYSA-N
XLogP4.01
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide?
The IUPAC name of 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide (CID 121252024) is 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide is Cc1ccc(-c2nc(C(C)(C)C)ccc2C(=O)NS(=O)(=O)c2cccc(F)n2)cc1.
What is the InChIKey of 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide?
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 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide?
6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide 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 6-tert-butyl-N-[(6-fluoro-2-pyridinyl)sulfonyl]-2-(4-methylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 121252024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).