1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine

C13H23N3O2S — CID 71781118

IUPAC1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine
SMILESCC(C)c1nccn1CC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H23N3O2S/c1-11(2)13-14-6-9-15(13)10-12-4-7-16(8-5-12)19(3,17)18/h6,9,11-12H,4-5,7-8,10H2,1-3H3
InChIKeyZQSWRNZIZTWOLD-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.68
Rot. Bonds4

About 1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine

1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine (PubChem CID 71781118) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine
PubChem CID71781118
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine
SMILESCC(C)c1nccn1CC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H23N3O2S/c1-11(2)13-14-6-9-15(13)10-12-4-7-16(8-5-12)19(3,17)18/h6,9,11-12H,4-5,7-8,10H2,1-3H3
InChIKeyZQSWRNZIZTWOLD-UHFFFAOYSA-N
XLogP1.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine?
The IUPAC name of 1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine (CID 71781118) is 1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine.
What is the SMILES notation for 1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine?
The canonical SMILES for 1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine is CC(C)c1nccn1CC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine?
The InChIKey is ZQSWRNZIZTWOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-11(2)13-14-6-9-15(13)10-12-4-7-16(8-5-12)19(3,17)18/h6,9,11-12H,4-5,7-8,10H2,1-3H3.
What are the key properties of 1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine?
1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine has a molecular weight of 285.41 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine is sourced from PubChem (CID 71781118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).