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

C25H27FN2O4S — CID 67070065

IUPACN-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H27FN2O4S/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+
InChIKeyGKIDVBFFLSYPRO-RMKNXTFCSA-N
MW470.57 g/mol
LogP5.03
Rot. Bonds6

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

N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 67070065) has the molecular formula C25H27FN2O4S and a molecular weight of 470.57 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]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID67070065
Molecular FormulaC25H27FN2O4S
Molecular Weight470.57 g/mol
Exact Mass470.17
IUPAC NameN-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H27FN2O4S/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+
InChIKeyGKIDVBFFLSYPRO-RMKNXTFCSA-N
XLogP5.03
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide (CID 67070065) is N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-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-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C.
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]methanesulfonamide?
The InChIKey is GKIDVBFFLSYPRO-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H27FN2O4S/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-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 470.57 g/mol, XLogP of 5.03, 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-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67070065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).