2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine

C13H18ClN3O2S — CID 81135494

IUPAC2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(C(C)CS(C)(=O)=O)c2n1
InChIInChI=1S/C13H18ClN3O2S/c1-9-4-5-11-13(15-9)17(12(16-11)6-7-14)10(2)8-20(3,18)19/h4-5,10H,6-8H2,1-3H3
InChIKeyLAHHEMGREJFZTI-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.13
Rot. Bonds5

About 2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine

2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine (PubChem CID 81135494) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine
PubChem CID81135494
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(C(C)CS(C)(=O)=O)c2n1
InChIInChI=1S/C13H18ClN3O2S/c1-9-4-5-11-13(15-9)17(12(16-11)6-7-14)10(2)8-20(3,18)19/h4-5,10H,6-8H2,1-3H3
InChIKeyLAHHEMGREJFZTI-UHFFFAOYSA-N
XLogP2.13
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.13
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-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine
CID 115323110
2-(2-chloroethyl)-3-(3,3-dimethylbutan-2-yl)-5-methylimidazo[4,5-b]pyridine
CID 104829146
2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine
CID 81135399
7-chloro-2-(2-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole
CID 64643619
2-(2-chloroethyl)-5-methyl-3-(1-thiophen-2-ylpropan-2-yl)imidazo[4,5-b]pyridine
CID 81139327
2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 81136240
2-(chloromethyl)-5-methyl-3-pentan-2-ylimidazo[4,5-b]pyridine
CID 81135382
2-(chloromethyl)-3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridine
CID 81136366
3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine
CID 81136098
2-(2-chloroethyl)-3-(2,2-dimethylpropyl)-5-methylimidazo[4,5-b]pyridine
CID 81135885
2-(2-chloroethyl)-3-(3-ethylpentan-3-yl)-5-methylimidazo[4,5-b]pyridine
CID 81135769
2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 81136392

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine (CID 81135494) is 2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine is Cc1ccc2nc(CCCl)n(C(C)CS(C)(=O)=O)c2n1.
What is the InChIKey of 2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine?
The InChIKey is LAHHEMGREJFZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-9-4-5-11-13(15-9)17(12(16-11)6-7-14)10(2)8-20(3,18)19/h4-5,10H,6-8H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine?
2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine has a molecular weight of 315.83 g/mol, XLogP of 2.13, 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-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 81135494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).