N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide

C27H32N2O6S — CID 67286510

About N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide

N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide (PubChem CID 67286510) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide
• PubChem CID: 67286510
• Molecular Formula: C27H32N2O6S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.20
• IUPAC Name: N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide
• SMILES: COc1ccc(-c2cc(C=Cc3ccc(NS(C)(=O)=O)cc3CO)c(OC)c(C(C)(C)C)c2)c(=O)[nH]1
• InChI: InChI=1S/C27H32N2O6S/c1-27(2,3)23-15-19(22-11-12-24(34-4)28-26(22)31)13-18(25(23)35-5)8-7-17-9-10-21(14-20(17)16-30)29-36(6,32)33/h7-15,29-30H,16H2,1-6H3,(H,28,31)
• InChIKey: GPMMVLYMEDPDMJ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 117.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide?

The IUPAC name of N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide (CID 67286510) is N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide is COc1ccc(-c2cc(C=Cc3ccc(NS(C)(=O)=O)cc3CO)c(OC)c(C(C)(C)C)c2)c(=O)[nH]1.

What is the InChIKey of N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide?

The InChIKey is GPMMVLYMEDPDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-27(2,3)23-15-19(22-11-12-24(34-4)28-26(22)31)13-18(25(23)35-5)8-7-17-9-10-21(14-20(17)16-30)29-36(6,32)33/h7-15,29-30H,16H2,1-6H3,(H,28,31).

What are the key properties of N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide?

N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide has a molecular weight of 512.63 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 67286510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).