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

C13H18ClN3O2S — CID 81136240

IUPAC2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(CCCS(C)(=O)=O)c2n1
InChIInChI=1S/C13H18ClN3O2S/c1-10-4-5-11-13(15-10)17(12(16-11)6-7-14)8-3-9-20(2,18)19/h4-5H,3,6-9H2,1-2H3
InChIKeyNABWHMIIAMKZJK-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.96
Rot. Bonds6

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

2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine (PubChem CID 81136240) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
PubChem CID81136240
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(CCCS(C)(=O)=O)c2n1
InChIInChI=1S/C13H18ClN3O2S/c1-10-4-5-11-13(15-10)17(12(16-11)6-7-14)8-3-9-20(2,18)19/h4-5H,3,6-9H2,1-2H3
InChIKeyNABWHMIIAMKZJK-UHFFFAOYSA-N
XLogP1.96
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.96
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-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine
CID 81135399
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)-5-fluoro-6-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 103593576
2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine
CID 81136215
2-(2-chloroethyl)-5-methyl-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine
CID 81141067
2-(chloromethyl)-3-hexyl-5-methylimidazo[4,5-b]pyridine
CID 81135625
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)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095904

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine (CID 81136240) is 2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine is Cc1ccc2nc(CCCl)n(CCCS(C)(=O)=O)c2n1.
What is the InChIKey of 2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine?
The InChIKey is NABWHMIIAMKZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-10-4-5-11-13(15-10)17(12(16-11)6-7-14)8-3-9-20(2,18)19/h4-5H,3,6-9H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine?
2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine has a molecular weight of 315.83 g/mol, XLogP of 1.96, 6 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-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 81136240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).