2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine

C12H16ClN3O2S — CID 81135399

IUPAC2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(CCS(C)(=O)=O)c2n1
InChIInChI=1S/C12H16ClN3O2S/c1-9-3-4-10-12(14-9)16(7-8-19(2,17)18)11(15-10)5-6-13/h3-4H,5-8H2,1-2H3
InChIKeyMGBRYWFBVWDTGM-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.57
Rot. Bonds5

About 2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine

2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine (PubChem CID 81135399) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine
PubChem CID81135399
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(CCS(C)(=O)=O)c2n1
InChIInChI=1S/C12H16ClN3O2S/c1-9-3-4-10-12(14-9)16(7-8-19(2,17)18)11(15-10)5-6-13/h3-4H,5-8H2,1-2H3
InChIKeyMGBRYWFBVWDTGM-UHFFFAOYSA-N
XLogP1.57
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 81136240
2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 81136392
2-(2-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 115322893
2-(2-chloroethyl)-3-(2,2-dimethylpropyl)-5-methylimidazo[4,5-b]pyridine
CID 81135885
2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine
CID 81135494
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
2-(2-chloroethyl)-5-methyl-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine
CID 81141067
ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate
CID 81136384
5-[[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]-4-methyl-1,3-thiazole
CID 81135622
2-(2-chloroethyl)-3-[(1-ethylcyclopropyl)methyl]-5-methylimidazo[4,5-b]pyridine
CID 114101222
2-(2-chloroethyl)-3-(3-ethylpentan-3-yl)-5-methylimidazo[4,5-b]pyridine
CID 81135769
2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine
CID 81136215

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine (CID 81135399) is 2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine is Cc1ccc2nc(CCCl)n(CCS(C)(=O)=O)c2n1.
What is the InChIKey of 2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine?
The InChIKey is MGBRYWFBVWDTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-9-3-4-10-12(14-9)16(7-8-19(2,17)18)11(15-10)5-6-13/h3-4H,5-8H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine?
2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine has a molecular weight of 301.80 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 81135399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).