1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one

C28H25NO3S — CID 147366026

IUPAC1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)Cc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H25NO3S/c30-26(15-12-23-7-6-18-29-20-23)19-22-13-16-27(17-14-22)33(31,32)21-25-10-4-5-11-28(25)24-8-2-1-3-9-24/h1-11,13-14,16-18,20H,12,15,19,21H2
InChIKeyDIEISUXEGFHKIP-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.47
Rot. Bonds9

About 1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 147366026) has the molecular formula C28H25NO3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID147366026
Molecular FormulaC28H25NO3S
Molecular Weight455.58 g/mol
Exact Mass455.16
IUPAC Name1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)Cc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H25NO3S/c30-26(15-12-23-7-6-18-29-20-23)19-22-13-16-27(17-14-22)33(31,32)21-25-10-4-5-11-28(25)24-8-2-1-3-9-24/h1-11,13-14,16-18,20H,12,15,19,21H2
InChIKeyDIEISUXEGFHKIP-UHFFFAOYSA-N
XLogP5.47
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 160725556
N-methyl-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-phenylbenzenesulfonamide
CID 153188468
1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147923950
1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147728755
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-1-phenylmethanesulfonamide
CID 147985975
1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158616278
N-methyl-4-(2-oxo-4-pyridin-3-ylbutyl)-N-(2-phenylphenyl)benzamide
CID 159838586
1-[4-[3-methylbutyl-[(2-phenylphenyl)methyl]amino]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158916420
1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one
CID 158930163
3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
CID 149033960
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011
1-[4-[2-(2-phenylphenoxy)ethyl]phenyl]-5-pyridin-3-ylpentan-3-one
CID 161218942

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one (CID 147366026) is 1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)Cc1ccc(S(=O)(=O)Cc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is DIEISUXEGFHKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3S/c30-26(15-12-23-7-6-18-29-20-23)19-22-13-16-27(17-14-22)33(31,32)21-25-10-4-5-11-28(25)24-8-2-1-3-9-24/h1-11,13-14,16-18,20H,12,15,19,21H2.
What are the key properties of 1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 455.58 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 147366026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).