3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine

C15H23NO4S2 — CID 136534212

IUPAC3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C15H23NO4S2/c1-12(13-6-8-14(9-7-13)21(2,17)18)16-10-4-5-15(11-16)22(3,19)20/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyVOGDMLYCUNIALO-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.66
Rot. Bonds4

About 3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine

3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine (PubChem CID 136534212) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine.

Molecular Properties

Compound Name3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine
PubChem CID136534212
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Name3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C15H23NO4S2/c1-12(13-6-8-14(9-7-13)21(2,17)18)16-10-4-5-15(11-16)22(3,19)20/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyVOGDMLYCUNIALO-UHFFFAOYSA-N
XLogP1.66
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidin-3-amine
CID 115299929
(3R)-3-(ethoxymethyl)-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine
CID 124619658
3-methylsulfonyl-1-propan-2-ylpiperidine
CID 146319566
(3R)-1-benzhydryl-3-methylsulfonylpiperidine
CID 125141980
1-[1-[1-(4-methylsulfonylphenyl)ethyl]piperidin-4-yl]ethanamine
CID 63595825
1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]piperazine
CID 93464376
4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063045
(2R)-2-ethyl-4-[(1R)-1-(4-methylsulfonylphenyl)ethyl]thiomorpholine
CID 100640488
4-[(1S)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]morpholine
CID 126430266
(3R)-3-methyl-1-[(1S)-1-phenylethyl]piperidine
CID 145119255
N-[[(3R)-1-[(1R)-1-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100838903
3-(4-methylsulfonylphenyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 83926312

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine?
The IUPAC name of 3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine (CID 136534212) is 3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine.
What is the SMILES notation for 3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine?
The canonical SMILES for 3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine is CC(c1ccc(S(C)(=O)=O)cc1)N1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine?
The InChIKey is VOGDMLYCUNIALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-12(13-6-8-14(9-7-13)21(2,17)18)16-10-4-5-15(11-16)22(3,19)20/h6-9,12,15H,4-5,10-11H2,1-3H3.
What are the key properties of 3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine?
3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine has a molecular weight of 345.49 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-[1-(4-methylsulfonylphenyl)ethyl]piperidine is sourced from PubChem (CID 136534212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).