1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine

C12H21N3O2S — CID 71781146

IUPAC1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine
SMILESCCS(=O)(=O)N1CCC(Cn2ccnc2C)CC1
InChIInChI=1S/C12H21N3O2S/c1-3-18(16,17)15-7-4-12(5-8-15)10-14-9-6-13-11(14)2/h6,9,12H,3-5,7-8,10H2,1-2H3
InChIKeyANOALHRBHLHJDR-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.25
Rot. Bonds4

About 1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine

1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine (PubChem CID 71781146) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine
PubChem CID71781146
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine
SMILESCCS(=O)(=O)N1CCC(Cn2ccnc2C)CC1
InChIInChI=1S/C12H21N3O2S/c1-3-18(16,17)15-7-4-12(5-8-15)10-14-9-6-13-11(14)2/h6,9,12H,3-5,7-8,10H2,1-2H3
InChIKeyANOALHRBHLHJDR-UHFFFAOYSA-N
XLogP1.25
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine?
The IUPAC name of 1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine (CID 71781146) is 1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine.
What is the SMILES notation for 1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine?
The canonical SMILES for 1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine is CCS(=O)(=O)N1CCC(Cn2ccnc2C)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine?
The InChIKey is ANOALHRBHLHJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-18(16,17)15-7-4-12(5-8-15)10-14-9-6-13-11(14)2/h6,9,12H,3-5,7-8,10H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine?
1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine has a molecular weight of 271.39 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine is sourced from PubChem (CID 71781146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).