4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one

C22H21NO3S — CID 161370423

IUPAC4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one
SMILESCc1ccc(S(=O)(=O)CCCC(=O)c2ccc(-c3ccccc3)cc2)nc1
InChIInChI=1S/C22H21NO3S/c1-17-9-14-22(23-16-17)27(25,26)15-5-8-21(24)20-12-10-19(11-13-20)18-6-3-2-4-7-18/h2-4,6-7,9-14,16H,5,8,15H2,1H3
InChIKeyVQJSYJKYLNEDHF-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.49
Rot. Bonds7

About 4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one

4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one (PubChem CID 161370423) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one.

Molecular Properties

Compound Name4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one
PubChem CID161370423
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one
SMILESCc1ccc(S(=O)(=O)CCCC(=O)c2ccc(-c3ccccc3)cc2)nc1
InChIInChI=1S/C22H21NO3S/c1-17-9-14-22(23-16-17)27(25,26)15-5-8-21(24)20-12-10-19(11-13-20)18-6-3-2-4-7-18/h2-4,6-7,9-14,16H,5,8,15H2,1H3
InChIKeyVQJSYJKYLNEDHF-UHFFFAOYSA-N
XLogP4.49
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
ethane;6-hydroxy-1-(4-phenylphenyl)hexan-1-one
CID 142964448
6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid
CID 58052682
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
1-(4-methylphenyl)-3-(4-methyl-3-phenyl-1H-pyrazol-5-yl)propan-1-one
CID 123887684
N-(5-methyl-2-pyridinyl)-4-oxo-4-phenylbutanamide
CID 35022311
2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid
CID 22420412
1-phenyl-4-propan-2-ylsulfonylbutan-1-one
CID 64635424
1-(4-methylphenyl)-3-phenylselanylpropan-1-one
CID 23246415
1-(4-phenylphenyl)-3-sulfanylpropan-1-one
CID 116830745
4-pentylsulfonyl-1-phenylbutan-1-one
CID 107764488

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one?
The IUPAC name of 4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one (CID 161370423) is 4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one.
What is the SMILES notation for 4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one?
The canonical SMILES for 4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one is Cc1ccc(S(=O)(=O)CCCC(=O)c2ccc(-c3ccccc3)cc2)nc1.
What is the InChIKey of 4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one?
The InChIKey is VQJSYJKYLNEDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-17-9-14-22(23-16-17)27(25,26)15-5-8-21(24)20-12-10-19(11-13-20)18-6-3-2-4-7-18/h2-4,6-7,9-14,16H,5,8,15H2,1H3.
What are the key properties of 4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one?
4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one has a molecular weight of 379.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-2-pyridinyl)sulfonyl]-1-(4-phenylphenyl)butan-1-one is sourced from PubChem (CID 161370423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).