3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine

C21H26N4O2S — CID 46344280

IUPAC3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine
SMILESCCc1nc2cccnc2n1C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C21H26N4O2S/c1-4-20-23-18-6-5-11-22-21(18)25(20)17-9-12-24(13-10-17)28(26,27)19-8-7-15(2)14-16(19)3/h5-8,11,14,17H,4,9-10,12-13H2,1-3H3
InChIKeyLSXNYVBUMCSISI-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.64
Rot. Bonds4

About 3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine

3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine (PubChem CID 46344280) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine
PubChem CID46344280
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine
SMILESCCc1nc2cccnc2n1C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C21H26N4O2S/c1-4-20-23-18-6-5-11-22-21(18)25(20)17-9-12-24(13-10-17)28(26,27)19-8-7-15(2)14-16(19)3/h5-8,11,14,17H,4,9-10,12-13H2,1-3H3
InChIKeyLSXNYVBUMCSISI-UHFFFAOYSA-N
XLogP3.64
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine?
The IUPAC name of 3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine (CID 46344280) is 3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine?
The canonical SMILES for 3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine is CCc1nc2cccnc2n1C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1.
What is the InChIKey of 3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine?
The InChIKey is LSXNYVBUMCSISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-4-20-23-18-6-5-11-22-21(18)25(20)17-9-12-24(13-10-17)28(26,27)19-8-7-15(2)14-16(19)3/h5-8,11,14,17H,4,9-10,12-13H2,1-3H3.
What are the key properties of 3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine?
3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine has a molecular weight of 398.53 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine is sourced from PubChem (CID 46344280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).