1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one

C23H23NO3S — CID 158930163

IUPAC1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one
SMILESO=C(CCc1ccncc1)Cc1ccc(S(=O)(=O)CCc2ccccc2)cc1
InChIInChI=1S/C23H23NO3S/c25-22(9-6-20-12-15-24-16-13-20)18-21-7-10-23(11-8-21)28(26,27)17-14-19-4-2-1-3-5-19/h1-5,7-8,10-13,15-16H,6,9,14,17-18H2
InChIKeyJIYKHVKVTDXCPP-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.84
Rot. Bonds9

About 1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one

1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one (PubChem CID 158930163) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one
PubChem CID158930163
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one
SMILESO=C(CCc1ccncc1)Cc1ccc(S(=O)(=O)CCc2ccccc2)cc1
InChIInChI=1S/C23H23NO3S/c25-22(9-6-20-12-15-24-16-13-20)18-21-7-10-23(11-8-21)28(26,27)17-14-19-4-2-1-3-5-19/h1-5,7-8,10-13,15-16H,6,9,14,17-18H2
InChIKeyJIYKHVKVTDXCPP-UHFFFAOYSA-N
XLogP3.84
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-phenyl-1-pyridin-4-ylhexan-3-one
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1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
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4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
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CID 58367623
1-[4-(4-hydroxyphenyl)phenyl]-4-phenylbutan-2-one
CID 71035018
1-[4-[2-(2-phenylphenyl)ethoxy]phenyl]-4-pyridin-4-ylbutan-2-one
CID 158757957
4-(2-pyridin-3-ylethylsulfonyl)benzoic acid
CID 63262552
ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid
CID 91252454
2-(2-pyridin-4-ylethylsulfonyl)acetic acid
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4-[2-(4-ethoxyphenyl)sulfonylethyl]pyridine
CID 3050823

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one?
The IUPAC name of 1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one (CID 158930163) is 1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one.
What is the SMILES notation for 1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one?
The canonical SMILES for 1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one is O=C(CCc1ccncc1)Cc1ccc(S(=O)(=O)CCc2ccccc2)cc1.
What is the InChIKey of 1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one?
The InChIKey is JIYKHVKVTDXCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c25-22(9-6-20-12-15-24-16-13-20)18-21-7-10-23(11-8-21)28(26,27)17-14-19-4-2-1-3-5-19/h1-5,7-8,10-13,15-16H,6,9,14,17-18H2.
What are the key properties of 1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one?
1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one has a molecular weight of 393.51 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one is sourced from PubChem (CID 158930163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).