(3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone

C15H21NO4S — CID 122132316

IUPAC(3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCCC(CS(C)(=O)=O)C2)c1
InChIInChI=1S/C15H21NO4S/c1-20-14-7-3-6-13(9-14)15(17)16-8-4-5-12(10-16)11-21(2,18)19/h3,6-7,9,12H,4-5,8,10-11H2,1-2H3
InChIKeyXCFUGLCMBUPJQS-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.59
Rot. Bonds4

About (3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone

(3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone (PubChem CID 122132316) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
PubChem CID122132316
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCCC(CS(C)(=O)=O)C2)c1
InChIInChI=1S/C15H21NO4S/c1-20-14-7-3-6-13(9-14)15(17)16-8-4-5-12(10-16)11-21(2,18)19/h3,6-7,9,12H,4-5,8,10-11H2,1-2H3
InChIKeyXCFUGLCMBUPJQS-UHFFFAOYSA-N
XLogP1.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380
(3-methoxyphenyl)-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124968475
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(3-methoxyphenyl)-[3-[[6-(methylamino)pyridazin-3-yl]methyl]piperidin-1-yl]methanone
CID 127245494
(3-methoxyphenyl)-[(3R)-3-[[6-(methylamino)pyridazin-3-yl]methyl]piperidin-1-yl]methanone
CID 124996699
[1-(3-methoxybenzoyl)piperidin-3-yl]-(4-methylphenyl)methanone
CID 110394605
1-(4-benzylpiperazin-1-yl)-3-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]propan-1-one
CID 25278100
(2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 122132317
N-(cyclopropylmethyl)-3-(3-ethylpiperidine-1-carbonyl)benzenesulfonamide
CID 55655065
[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 80661180
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone (CID 122132316) is (3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone is COc1cccc(C(=O)N2CCCC(CS(C)(=O)=O)C2)c1.
What is the InChIKey of (3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone?
The InChIKey is XCFUGLCMBUPJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-20-14-7-3-6-13(9-14)15(17)16-8-4-5-12(10-16)11-21(2,18)19/h3,6-7,9,12H,4-5,8,10-11H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone?
(3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone has a molecular weight of 311.40 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 122132316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).