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

C12H16ClN3O3S — CID 115323110

IUPAC2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(CCl)n(C(C)CS(C)(=O)=O)c2n1
InChIInChI=1S/C12H16ClN3O3S/c1-8(7-20(3,17)18)16-10(6-13)14-9-4-5-11(19-2)15-12(9)16/h4-5,8H,6-7H2,1-3H3
InChIKeyULJNRQCGDQYQCS-UHFFFAOYSA-N
MW317.80 g/mol
LogP1.78
Rot. Bonds5

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

2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine (PubChem CID 115323110) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine
PubChem CID115323110
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(CCl)n(C(C)CS(C)(=O)=O)c2n1
InChIInChI=1S/C12H16ClN3O3S/c1-8(7-20(3,17)18)16-10(6-13)14-9-4-5-11(19-2)15-12(9)16/h4-5,8H,6-7H2,1-3H3
InChIKeyULJNRQCGDQYQCS-UHFFFAOYSA-N
XLogP1.78
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-3-hexan-2-yl-5-methoxyimidazo[4,5-b]pyridine
CID 115322969
2-(2-chloroethyl)-5-methyl-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine
CID 81135494
2-(chloromethyl)-5-methoxy-3-(1-pyrrolidin-1-ylpropan-2-yl)imidazo[4,5-b]pyridine
CID 115322835
2-(chloromethyl)-3-(dicyclopropylmethyl)-5-methoxyimidazo[4,5-b]pyridine
CID 115322851
2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-N-propylpropanamide
CID 115322847
2-(chloromethyl)-5-methoxy-3-(2-pyrrolidin-1-ylpropyl)imidazo[4,5-b]pyridine
CID 115323195
2-(2-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 115322893
2-(1-chloroethyl)-5-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine
CID 115322528
2-(chloromethyl)-3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridine
CID 81136366
5-methoxy-3-(4-methylpentan-2-yl)imidazo[4,5-b]pyridin-2-amine
CID 115322202
2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 115322892
2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]acetamide
CID 115322521

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine (CID 115323110) is 2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine is COc1ccc2nc(CCl)n(C(C)CS(C)(=O)=O)c2n1.
What is the InChIKey of 2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine?
The InChIKey is ULJNRQCGDQYQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-8(7-20(3,17)18)16-10(6-13)14-9-4-5-11(19-2)15-12(9)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine?
2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine has a molecular weight of 317.80 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methoxy-3-(1-methylsulfonylpropan-2-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 115323110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).