2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine

C22H33N3O2S — CID 45169313

IUPAC2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
SMILESCCC1CCCCN1Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1
InChIInChI=1S/C22H33N3O2S/c1-4-20-12-8-9-14-24(20)17-21-16-23-22(28(26,27)18(2)3)25(21)15-13-19-10-6-5-7-11-19/h5-7,10-11,16,18,20H,4,8-9,12-15,17H2,1-3H3
InChIKeyCJSQAPQDPHXMHW-UHFFFAOYSA-N
MW403.59 g/mol
LogP4.07
Rot. Bonds8

About 2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine

2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine (PubChem CID 45169313) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is 2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine.

Molecular Properties

Compound Name2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
PubChem CID45169313
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC Name2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
SMILESCCC1CCCCN1Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1
InChIInChI=1S/C22H33N3O2S/c1-4-20-12-8-9-14-24(20)17-21-16-23-22(28(26,27)18(2)3)25(21)15-13-19-10-6-5-7-11-19/h5-7,10-11,16,18,20H,4,8-9,12-15,17H2,1-3H3
InChIKeyCJSQAPQDPHXMHW-UHFFFAOYSA-N
XLogP4.07
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine?
The IUPAC name of 2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine (CID 45169313) is 2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine.
What is the SMILES notation for 2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine?
The canonical SMILES for 2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine is CCC1CCCCN1Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1.
What is the InChIKey of 2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine?
The InChIKey is CJSQAPQDPHXMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-4-20-12-8-9-14-24(20)17-21-16-23-22(28(26,27)18(2)3)25(21)15-13-19-10-6-5-7-11-19/h5-7,10-11,16,18,20H,4,8-9,12-15,17H2,1-3H3.
What are the key properties of 2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine?
2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine has a molecular weight of 403.59 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine is sourced from PubChem (CID 45169313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).