N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide

C25H28N2O4S — CID 67286560

About N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide

N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide (PubChem CID 67286560) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide
• PubChem CID: 67286560
• Molecular Formula: C25H28N2O4S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.18
• IUPAC Name: N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide
• SMILES: C/C(=C/c1cc(C(C)(C)C)cc(-c2ccc[nH]c2=O)c1O)c1ccc(NS(C)(=O)=O)cc1
• InChI: InChI=1S/C25H28N2O4S/c1-16(17-8-10-20(11-9-17)27-32(5,30)31)13-18-14-19(25(2,3)4)15-22(23(18)28)21-7-6-12-26-24(21)29/h6-15,27-28H,1-5H3,(H,26,29)/b16-13-
• InChIKey: XFDOEPPBSGFGIR-SSZFMOIBSA-N
• XLogP: 4.98
• TPSA: 99.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
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-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide (CID 67286560) is N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide is C/C(=C/c1cc(C(C)(C)C)cc(-c2ccc[nH]c2=O)c1O)c1ccc(NS(C)(=O)=O)cc1.

What is the InChIKey of N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide?

The InChIKey is XFDOEPPBSGFGIR-SSZFMOIBSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-16(17-8-10-20(11-9-17)27-32(5,30)31)13-18-14-19(25(2,3)4)15-22(23(18)28)21-7-6-12-26-24(21)29/h6-15,27-28H,1-5H3,(H,26,29)/b16-13-.

What are the key properties of N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide?

N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide has a molecular weight of 452.58 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-1-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyridin-3-yl)phenyl]prop-1-en-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 67286560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).