methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate

About methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate

methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate (PubChem CID 67287662) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name	methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate
PubChem CID	67287662
Molecular Formula	C28H32N2O6S
Molecular Weight	524.64 g/mol
Exact Mass	524.20
IUPAC Name	methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate
SMILES	COC(=O)c1cc(NS(C)(=O)=O)ccc1/C=C/c1cc(-c2ccc(C)[nH]c2=O)cc(C(C)(C)C)c1OC
InChI	InChI=1S/C28H32N2O6S/c1-17-8-13-22(26(31)29-17)20-14-19(25(35-5)24(15-20)28(2,3)4)10-9-18-11-12-21(30-37(7,33)34)16-23(18)27(32)36-6/h8-16,30H,1-7H3,(H,29,31)/b10-9+
InChIKey	DVLWMURJODUMKL-MDZDMXLPSA-N
XLogP	4.98
TPSA	114.56 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate?

The IUPAC name of methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate (CID 67287662) is methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate.

What is the SMILES notation for methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate?

The canonical SMILES for methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate is COC(=O)c1cc(NS(C)(=O)=O)ccc1/C=C/c1cc(-c2ccc(C)[nH]c2=O)cc(C(C)(C)C)c1OC.

What is the InChIKey of methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate?

The InChIKey is DVLWMURJODUMKL-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-17-8-13-22(26(31)29-17)20-14-19(25(35-5)24(15-20)28(2,3)4)10-9-18-11-12-21(30-37(7,33)34)16-23(18)27(32)36-6/h8-16,30H,1-7H3,(H,29,31)/b10-9+.

What are the key properties of methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate?

methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate has a molecular weight of 524.64 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate is sourced from PubChem (CID 67287662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).