N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide

C26H29FN2O4S — CID 67070180

About N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide

N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide (PubChem CID 67070180) has the molecular formula C26H29FN2O4S and a molecular weight of 484.59 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide
• PubChem CID: 67070180
• Molecular Formula: C26H29FN2O4S
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.18
• IUPAC Name: N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc(/C=C/c2cc(-c3cc(F)c[nH]c3=O)cc(C(C)(C)C)c2OC)cc1
• InChI: InChI=1S/C26H29FN2O4S/c1-6-34(31,32)29-21-11-8-17(9-12-21)7-10-18-13-19(22-15-20(27)16-28-25(22)30)14-23(24(18)33-5)26(2,3)4/h7-16,29H,6H2,1-5H3,(H,28,30)/b10-7+
• InChIKey: CVNBXHTYWCUKEU-JXMROGBWSA-N
• XLogP: 5.42
• TPSA: 88.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide?

The IUPAC name of N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide (CID 67070180) is N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(/C=C/c2cc(-c3cc(F)c[nH]c3=O)cc(C(C)(C)C)c2OC)cc1.

What is the InChIKey of N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide?

The InChIKey is CVNBXHTYWCUKEU-JXMROGBWSA-N. The full InChI is InChI=1S/C26H29FN2O4S/c1-6-34(31,32)29-21-11-8-17(9-12-21)7-10-18-13-19(22-15-20(27)16-28-25(22)30)14-23(24(18)33-5)26(2,3)4/h7-16,29H,6H2,1-5H3,(H,28,30)/b10-7+.

What are the key properties of N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide?

N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide has a molecular weight of 484.59 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 67070180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).