3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one

C25H26FNO3S — CID 159589463

IUPAC3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one
SMILESC/C=C/S(=O)(=O)Cc1cccc(Cc2ccc(F)cc2)c1-c1cc(CC)c(=O)n(C)c1
InChIInChI=1S/C25H26FNO3S/c1-4-13-31(29,30)17-21-8-6-7-20(14-18-9-11-23(26)12-10-18)24(21)22-15-19(5-2)25(28)27(3)16-22/h4,6-13,15-16H,5,14,17H2,1-3H3/b13-4+
InChIKeyMKAYLEWUWIKQAA-YIXHJXPBSA-N
MW439.55 g/mol
LogP4.79
Rot. Bonds7

About 3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one

3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one (PubChem CID 159589463) has the molecular formula C25H26FNO3S and a molecular weight of 439.55 g/mol. Its IUPAC name is 3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one
PubChem CID159589463
Molecular FormulaC25H26FNO3S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC Name3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one
SMILESC/C=C/S(=O)(=O)Cc1cccc(Cc2ccc(F)cc2)c1-c1cc(CC)c(=O)n(C)c1
InChIInChI=1S/C25H26FNO3S/c1-4-13-31(29,30)17-21-8-6-7-20(14-18-9-11-23(26)12-10-18)24(21)22-15-19(5-2)25(28)27(3)16-22/h4,6-13,15-16H,5,14,17H2,1-3H3/b13-4+
InChIKeyMKAYLEWUWIKQAA-YIXHJXPBSA-N
XLogP4.79
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one?
The IUPAC name of 3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one (CID 159589463) is 3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one is C/C=C/S(=O)(=O)Cc1cccc(Cc2ccc(F)cc2)c1-c1cc(CC)c(=O)n(C)c1.
What is the InChIKey of 3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one?
The InChIKey is MKAYLEWUWIKQAA-YIXHJXPBSA-N. The full InChI is InChI=1S/C25H26FNO3S/c1-4-13-31(29,30)17-21-8-6-7-20(14-18-9-11-23(26)12-10-18)24(21)22-15-19(5-2)25(28)27(3)16-22/h4,6-13,15-16H,5,14,17H2,1-3H3/b13-4+.
What are the key properties of 3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one?
3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one has a molecular weight of 439.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 159589463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).