2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one

C18H17NO3S — CID 10592313

IUPAC2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCc1ccncc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O
InChIInChI=1S/C18H17NO3S/c1-12-9-10-19-11-16(12)18-15(7-8-17(18)20)13-3-5-14(6-4-13)23(2,21)22/h3-6,9-11H,7-8H2,1-2H3
InChIKeyKAMSHHHKVKJGLB-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.07
Rot. Bonds3

About 2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one

2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (PubChem CID 10592313) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
PubChem CID10592313
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCc1ccncc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O
InChIInChI=1S/C18H17NO3S/c1-12-9-10-19-11-16(12)18-15(7-8-17(18)20)13-3-5-14(6-4-13)23(2,21)22/h3-6,9-11H,7-8H2,1-2H3
InChIKeyKAMSHHHKVKJGLB-UHFFFAOYSA-N
XLogP3.07
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Acetyl-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 746813
[2-(Methylthio)phenyl][1-(4-pyridinylmethyl)-3-piperidinyl]methanone
CID 16190453
N,N-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide
CID 16304783
3-(4-(Methylsulfonyl)phenyl)-2-(3-pyridinyl)-2-cyclopenten-1-one
CID 9796843
2-(5-Bromo-pyridin-3-yl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10500696
2-(5-Chloro-pyridin-3-yl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10665362
3-(4-(Methylsulfonyl)phenyl)-5-(trifluoromethyl)(2-pyridyl) phenyl ketone
CID 11211879
3-bromo-2,6-dimethyl-5-[6-(4-methylsulfonylphenyl)-3-pyridinyl]-1H-pyridin-4-one
CID 57808492
1-(6-Methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethanone
CID 9925991
5-{2-[(4-Tert-butylphenyl)sulfonyl]ethyl}-2-methyl-1-(2-oxo-2-phenylethyl)pyridinium bromide
CID 2827167
N-hydroxy-5-phenyl-2-[[4-(pyridine-4-carbonyl)phenyl]sulfonylmethyl]pentanamide;hydrochloride
CID 9870132
2-(1-Oxidopyridin-1-ium-3-yl)-1,1-dioxothiochromen-4-one
CID 10334241

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (CID 10592313) is 2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is Cc1ccncc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O.
What is the InChIKey of 2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The InChIKey is KAMSHHHKVKJGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-12-9-10-19-11-16(12)18-15(7-8-17(18)20)13-3-5-14(6-4-13)23(2,21)22/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one has a molecular weight of 327.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 10592313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).