(2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone

C16H23NO3S — CID 122132317

IUPAC(2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCC(CS(C)(=O)=O)C2)c1C
InChIInChI=1S/C16H23NO3S/c1-12-6-4-8-15(13(12)2)16(18)17-9-5-7-14(10-17)11-21(3,19)20/h4,6,8,14H,5,7,9-11H2,1-3H3
InChIKeyUGEPYHJTXRGHAX-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.20
Rot. Bonds3

About (2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone

(2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone (PubChem CID 122132317) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
PubChem CID122132317
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCC(CS(C)(=O)=O)C2)c1C
InChIInChI=1S/C16H23NO3S/c1-12-6-4-8-15(13(12)2)16(18)17-9-5-7-14(10-17)11-21(3,19)20/h4,6,8,14H,5,7,9-11H2,1-3H3
InChIKeyUGEPYHJTXRGHAX-UHFFFAOYSA-N
XLogP2.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dimethylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78783803
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-methylphenyl)methanone
CID 43430135
[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830750
(2-hydroxy-3-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403219
(2R)-N-[[(3R)-1-(2,3-dimethylbenzoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649892
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
(3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 122132316
[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81479115
2-(3-ethylpiperidine-1-carbonyl)benzoic acid
CID 43584267
(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 107983905
(2-fluoro-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765514
(2-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339182

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone (CID 122132317) is (2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone is Cc1cccc(C(=O)N2CCCC(CS(C)(=O)=O)C2)c1C.
What is the InChIKey of (2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone?
The InChIKey is UGEPYHJTXRGHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12-6-4-8-15(13(12)2)16(18)17-9-5-7-14(10-17)11-21(3,19)20/h4,6,8,14H,5,7,9-11H2,1-3H3.
What are the key properties of (2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone?
(2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone has a molecular weight of 309.43 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 122132317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).