3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine

C11H19N3O2S — CID 71847499

IUPAC3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine
SMILESCn1ccnc1CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H19N3O2S/c1-13-7-5-12-11(13)8-10-4-3-6-14(9-10)17(2,15)16/h5,7,10H,3-4,6,8-9H2,1-2H3
InChIKeyLQABHDVFZBRHQO-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.63
Rot. Bonds3

About 3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine

3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine (PubChem CID 71847499) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine
PubChem CID71847499
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine
SMILESCn1ccnc1CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H19N3O2S/c1-13-7-5-12-11(13)8-10-4-3-6-14(9-10)17(2,15)16/h5,7,10H,3-4,6,8-9H2,1-2H3
InChIKeyLQABHDVFZBRHQO-UHFFFAOYSA-N
XLogP0.63
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine?
The IUPAC name of 3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine (CID 71847499) is 3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine is Cn1ccnc1CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine?
The InChIKey is LQABHDVFZBRHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-13-7-5-12-11(13)8-10-4-3-6-14(9-10)17(2,15)16/h5,7,10H,3-4,6,8-9H2,1-2H3.
What are the key properties of 3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine?
3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine has a molecular weight of 257.36 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 71847499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).