4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine

C13H19NO4S2 — CID 47154568

IUPAC4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine
SMILESCC1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C13H19NO4S2/c1-11-6-8-14(9-7-11)20(17,18)13-5-3-4-12(10-13)19(2,15)16/h3-5,10-11H,6-9H2,1-2H3
InChIKeyUVWKLFLDXGFYEU-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.51
Rot. Bonds3

About 4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine

4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine (PubChem CID 47154568) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine
PubChem CID47154568
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine
SMILESCC1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C13H19NO4S2/c1-11-6-8-14(9-7-11)20(17,18)13-5-3-4-12(10-13)19(2,15)16/h3-5,10-11H,6-9H2,1-2H3
InChIKeyUVWKLFLDXGFYEU-UHFFFAOYSA-N
XLogP1.51
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-morpholin-4-ylmethanone
CID 16828632
2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione
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1-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-4-methylpiperidine
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CID 6972146

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine?
The IUPAC name of 4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine (CID 47154568) is 4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine is CC1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of 4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine?
The InChIKey is UVWKLFLDXGFYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-11-6-8-14(9-7-11)20(17,18)13-5-3-4-12(10-13)19(2,15)16/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine?
4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine has a molecular weight of 317.43 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine is sourced from PubChem (CID 47154568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).