3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine

C16H25NO3S — CID 110638480

IUPAC3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine
SMILESCCCS(=O)(=O)N1CCCC(COc2ccccc2C)C1
InChIInChI=1S/C16H25NO3S/c1-3-11-21(18,19)17-10-6-8-15(12-17)13-20-16-9-5-4-7-14(16)2/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3
InChIKeyUNHDQUZAQZRZST-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.83
Rot. Bonds6

About 3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine

3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine (PubChem CID 110638480) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine.

Molecular Properties

Compound Name3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine
PubChem CID110638480
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine
SMILESCCCS(=O)(=O)N1CCCC(COc2ccccc2C)C1
InChIInChI=1S/C16H25NO3S/c1-3-11-21(18,19)17-10-6-8-15(12-17)13-20-16-9-5-4-7-14(16)2/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3
InChIKeyUNHDQUZAQZRZST-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylsulfonyl-3-[(2-fluorophenoxy)methyl]piperidine
CID 110638637
3-[(2-methylphenoxy)methyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine
CID 110410538
N-methyl-4-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzamide
CID 131907172
N-[3-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 131923811
3-(ethoxymethyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine
CID 110602803
1-(cyclopentylmethoxy)-2-methylbenzene
CID 59117156
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 124809448
1-phenyl-N-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]methanesulfonamide
CID 97273714
3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine
CID 107284258
formic acid;3-[(2-methylphenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine
CID 154908612

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine?
The IUPAC name of 3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine (CID 110638480) is 3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine.
What is the SMILES notation for 3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine?
The canonical SMILES for 3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine is CCCS(=O)(=O)N1CCCC(COc2ccccc2C)C1.
What is the InChIKey of 3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine?
The InChIKey is UNHDQUZAQZRZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-11-21(18,19)17-10-6-8-15(12-17)13-20-16-9-5-4-7-14(16)2/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3.
What are the key properties of 3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine?
3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine has a molecular weight of 311.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine is sourced from PubChem (CID 110638480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).