(3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine

C17H31N3O2S — CID 164636406

IUPAC(3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine
SMILESCCc1nccn1[C@H]1CCCN(S(=O)(=O)CCCC(C)(C)C)C1
InChIInChI=1S/C17H31N3O2S/c1-5-16-18-10-12-20(16)15-8-6-11-19(14-15)23(21,22)13-7-9-17(2,3)4/h10,12,15H,5-9,11,13-14H2,1-4H3/t15-/m0/s1
InChIKeyGHPJJMIPSYAACW-HNNXBMFYSA-N
MW341.52 g/mol
LogP3.24
Rot. Bonds6

About (3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine

(3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine (PubChem CID 164636406) has the molecular formula C17H31N3O2S and a molecular weight of 341.52 g/mol. Its IUPAC name is (3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine
PubChem CID164636406
Molecular FormulaC17H31N3O2S
Molecular Weight341.52 g/mol
Exact Mass341.21
IUPAC Name(3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine
SMILESCCc1nccn1[C@H]1CCCN(S(=O)(=O)CCCC(C)(C)C)C1
InChIInChI=1S/C17H31N3O2S/c1-5-16-18-10-12-20(16)15-8-6-11-19(14-15)23(21,22)13-7-9-17(2,3)4/h10,12,15H,5-9,11,13-14H2,1-4H3/t15-/m0/s1
InChIKeyGHPJJMIPSYAACW-HNNXBMFYSA-N
XLogP3.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine?
The IUPAC name of (3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine (CID 164636406) is (3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine.
What is the SMILES notation for (3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine?
The canonical SMILES for (3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine is CCc1nccn1[C@H]1CCCN(S(=O)(=O)CCCC(C)(C)C)C1.
What is the InChIKey of (3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine?
The InChIKey is GHPJJMIPSYAACW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H31N3O2S/c1-5-16-18-10-12-20(16)15-8-6-11-19(14-15)23(21,22)13-7-9-17(2,3)4/h10,12,15H,5-9,11,13-14H2,1-4H3/t15-/m0/s1.
What are the key properties of (3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine?
(3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine has a molecular weight of 341.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4,4-dimethylpentylsulfonyl)-3-(2-ethylimidazol-1-yl)piperidine is sourced from PubChem (CID 164636406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).