3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one

C17H15NO3S — CID 10567176

IUPAC3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccn3)C(=O)CC2)cc1
InChIInChI=1S/C17H15NO3S/c1-22(20,21)13-7-5-12(6-8-13)14-9-10-16(19)17(14)15-4-2-3-11-18-15/h2-8,11H,9-10H2,1H3
InChIKeyPWPSMWQEJAVBDC-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.76
Rot. Bonds3

About 3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one

3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one (PubChem CID 10567176) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one
PubChem CID10567176
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccn3)C(=O)CC2)cc1
InChIInChI=1S/C17H15NO3S/c1-22(20,21)13-7-5-12(6-8-13)14-9-10-16(19)17(14)15-4-2-3-11-18-15/h2-8,11H,9-10H2,1H3
InChIKeyPWPSMWQEJAVBDC-UHFFFAOYSA-N
XLogP2.76
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917520
4-[4,4-dimethyl-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide
CID 22917330
2-(4-tert-butylsulfonylphenyl)pyridine
CID 102234963
2-[1-(4-methylsulfonylphenyl)pyrrol-2-yl]pyridine
CID 21221511
4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine
CID 118437639
5-(4-chlorophenyl)sulfanyl-4-(4-methylsulfonylphenyl)-2-pyridin-2-yl-1,3-oxazole
CID 44815807
6-(4-methylsulfonylphenyl)quinoline
CID 72888822
3-[(4-methylsulfonylphenyl)methyl]-2-pyridin-2-yl-1,3-thiazolidin-4-one
CID 3810429
N-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine
CID 47280586
2,3-bis(4-methylphenyl)cyclopent-2-en-1-one
CID 10084074
4-(4-methylsulfonylphenyl)pyridine
CID 119085244
5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
CID 69338057

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one (CID 10567176) is 3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one is CS(=O)(=O)c1ccc(C2=C(c3ccccn3)C(=O)CC2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one?
The InChIKey is PWPSMWQEJAVBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-22(20,21)13-7-5-12(6-8-13)14-9-10-16(19)17(14)15-4-2-3-11-18-15/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one?
3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one has a molecular weight of 313.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-2-pyridin-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 10567176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).