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

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

N-[4-[(E)-2-[3-tert-butyl-5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 67070173) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-tert-butyl-5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[4-[(E)-2-[3-tert-butyl-5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID	67070173
Molecular Formula	C25H27ClN2O4S
Molecular Weight	487.02 g/mol
Exact Mass	486.14
IUPAC Name	N-[4-[(E)-2-[3-tert-butyl-5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
SMILES	COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(Cl)c[nH]c2=O)cc1C(C)(C)C
InChI	InChI=1S/C25H27ClN2O4S/c1-25(2,3)22-13-18(21-14-19(26)15-27-24(21)29)12-17(23(22)32-4)9-6-16-7-10-20(11-8-16)28-33(5,30)31/h6-15,28H,1-5H3,(H,27,29)/b9-6+
InChIKey	CQQDPKLFRBLKRT-RMKNXTFCSA-N
XLogP	5.54
TPSA	88.26 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.02
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[4-[(E)-2-[3-tert-butyl-5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide (CID 67070173) is N-[4-[(E)-2-[3-tert-butyl-5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(E)-2-[3-tert-butyl-5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(Cl)c[nH]c2=O)cc1C(C)(C)C.

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

The InChIKey is CQQDPKLFRBLKRT-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-25(2,3)22-13-18(21-14-19(26)15-27-24(21)29)12-17(23(22)32-4)9-6-16-7-10-20(11-8-16)28-33(5,30)31/h6-15,28H,1-5H3,(H,27,29)/b9-6+.

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

N-[4-[(E)-2-[3-tert-butyl-5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 487.02 g/mol, XLogP of 5.54, 6 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-chloro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67070173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).