1-(3-methylsulfonylbenzoyl)piperidin-4-one

C13H15NO4S — CID 22397490

IUPAC1-(3-methylsulfonylbenzoyl)piperidin-4-one
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(=O)CC2)c1
InChIInChI=1S/C13H15NO4S/c1-19(17,18)12-4-2-3-10(9-12)13(16)14-7-5-11(15)6-8-14/h2-4,9H,5-8H2,1H3
InChIKeyWVQRRYNPCSNDNW-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.90
Rot. Bonds2

About 1-(3-methylsulfonylbenzoyl)piperidin-4-one

1-(3-methylsulfonylbenzoyl)piperidin-4-one (PubChem CID 22397490) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-(3-methylsulfonylbenzoyl)piperidin-4-one.

Molecular Properties

Compound Name1-(3-methylsulfonylbenzoyl)piperidin-4-one
PubChem CID22397490
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1-(3-methylsulfonylbenzoyl)piperidin-4-one
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(=O)CC2)c1
InChIInChI=1S/C13H15NO4S/c1-19(17,18)12-4-2-3-10(9-12)13(16)14-7-5-11(15)6-8-14/h2-4,9H,5-8H2,1H3
InChIKeyWVQRRYNPCSNDNW-UHFFFAOYSA-N
XLogP0.90
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239
(3-methylsulfonylphenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38295435
[4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 110313619
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 107160125
[3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
CID 44886949
4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one
CID 55922896
[4-(ethylamino)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 60819092
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
4-fluoro-N-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]benzamide
CID 32507574
3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
CID 110619816
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 26534443

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylbenzoyl)piperidin-4-one?
The IUPAC name of 1-(3-methylsulfonylbenzoyl)piperidin-4-one (CID 22397490) is 1-(3-methylsulfonylbenzoyl)piperidin-4-one.
What is the SMILES notation for 1-(3-methylsulfonylbenzoyl)piperidin-4-one?
The canonical SMILES for 1-(3-methylsulfonylbenzoyl)piperidin-4-one is CS(=O)(=O)c1cccc(C(=O)N2CCC(=O)CC2)c1.
What is the InChIKey of 1-(3-methylsulfonylbenzoyl)piperidin-4-one?
The InChIKey is WVQRRYNPCSNDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-19(17,18)12-4-2-3-10(9-12)13(16)14-7-5-11(15)6-8-14/h2-4,9H,5-8H2,1H3.
What are the key properties of 1-(3-methylsulfonylbenzoyl)piperidin-4-one?
1-(3-methylsulfonylbenzoyl)piperidin-4-one has a molecular weight of 281.33 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylbenzoyl)piperidin-4-one is sourced from PubChem (CID 22397490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).