N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide

C26H28ClFN2O4S — CID 67288522

About N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide

N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 67288522) has the molecular formula C26H28ClFN2O4S and a molecular weight of 519.04 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
• PubChem CID: 67288522
• Molecular Formula: C26H28ClFN2O4S
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.14
• IUPAC Name: N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
• SMILES: COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)cn(CCl)c2=O)cc1C(C)(C)C
• InChI: InChI=1S/C26H28ClFN2O4S/c1-26(2,3)23-13-19(22-14-20(28)15-30(16-27)25(22)31)12-18(24(23)34-4)9-6-17-7-10-21(11-8-17)29-35(5,32)33/h6-15,29H,16H2,1-5H3/b9-6+
• InChIKey: JFWLVKXFSYVPHD-RMKNXTFCSA-N
• XLogP: 5.70
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide (CID 67288522) is N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)cn(CCl)c2=O)cc1C(C)(C)C.

What is the InChIKey of N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?

The InChIKey is JFWLVKXFSYVPHD-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H28ClFN2O4S/c1-26(2,3)23-13-19(22-14-20(28)15-30(16-27)25(22)31)12-18(24(23)34-4)9-6-17-7-10-21(11-8-17)29-35(5,32)33/h6-15,29H,16H2,1-5H3/b9-6+.

What are the key properties of N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?

N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 519.04 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67288522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).