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

C28H25NO2S — CID 160725556

IUPAC1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(CS(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H25NO2S/c30-26(17-16-23-7-6-18-29-20-23)19-22-12-14-24(15-13-22)21-32(31)28-11-5-4-10-27(28)25-8-2-1-3-9-25/h1-15,18,20H,16-17,19,21H2
InChIKeyRTQVMJUFURNURP-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.80
Rot. Bonds9

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

1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 160725556) has the molecular formula C28H25NO2S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID160725556
Molecular FormulaC28H25NO2S
Molecular Weight439.58 g/mol
Exact Mass439.16
IUPAC Name1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(CS(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C28H25NO2S/c30-26(17-16-23-7-6-18-29-20-23)19-22-12-14-24(15-13-22)21-32(31)28-11-5-4-10-27(28)25-8-2-1-3-9-25/h1-15,18,20H,16-17,19,21H2
InChIKeyRTQVMJUFURNURP-UHFFFAOYSA-N
XLogP5.80
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147366026
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
3-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]sulfinamoylphenyl]benzamide;hydrate
CID 158306733
N-methyl-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-phenylbenzenesulfonamide
CID 153188468
1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158616278
1-[4-[2-(2-phenylphenoxy)ethyl]phenyl]-5-pyridin-3-ylpentan-3-one
CID 161218942
3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
CID 149033960
1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 159913920
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-1-phenylmethanesulfonamide
CID 147985975
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 157283827

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one (CID 160725556) is 1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)Cc1ccc(CS(=O)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is RTQVMJUFURNURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO2S/c30-26(17-16-23-7-6-18-29-20-23)19-22-12-14-24(15-13-22)21-32(31)28-11-5-4-10-27(28)25-8-2-1-3-9-25/h1-15,18,20H,16-17,19,21H2.
What are the key properties of 1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 439.58 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 160725556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).