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

C12H16ClN3O2S — CID 81136392

IUPAC2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCl)n(CCCS(C)(=O)=O)c2n1
InChIInChI=1S/C12H16ClN3O2S/c1-9-4-5-10-12(14-9)16(11(8-13)15-10)6-3-7-19(2,17)18/h4-5H,3,6-8H2,1-2H3
InChIKeyRKHMGBVPCGPJCU-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.91
Rot. Bonds5

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

2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine (PubChem CID 81136392) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
PubChem CID81136392
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCl)n(CCCS(C)(=O)=O)c2n1
InChIInChI=1S/C12H16ClN3O2S/c1-9-4-5-10-12(14-9)16(11(8-13)15-10)6-3-7-19(2,17)18/h4-5H,3,6-8H2,1-2H3
InChIKeyRKHMGBVPCGPJCU-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
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-propylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 5308283
1-Ethyl-2-(4-(ethylsulfonyl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 1462209
2-Methyl-3-(1-propylsulfonylpiperidin-4-yl)imidazo[4,5-b]pyridine
CID 16024672
2-(Chloromethyl)-1-(methylsulfonyl)-1h-benzimidazole
CID 265673
1H-Benzimidazole, 2-chloro-1-(3-thietanyl)-, S,S-dioxide
CID 3074549
2-(Chloromethyl)-1-ethyl-5-(1-piperidinylsulfonyl)-1H-benzimidazole
CID 3872324
2-(chloromethyl)-N,N-dimethyl-1-propyl-1H-1,3-benzodiazole-5-sulfonamide
CID 4961788
N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanesulfonamide
CID 935474
2-(Benzenesulfonylmethyl)imidazo[1,2-a]pyridine
CID 3558681
3-(1-Ethylsulfonylpiperidin-4-yl)-2-methylimidazo[4,5-b]pyridine
CID 16024678
2-[1-(2-Methylsulfonylethyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole
CID 56790705
2-(1-Ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole
CID 71974599

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine (CID 81136392) is 2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine is Cc1ccc2nc(CCl)n(CCCS(C)(=O)=O)c2n1.
What is the InChIKey of 2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine?
The InChIKey is RKHMGBVPCGPJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-9-4-5-10-12(14-9)16(11(8-13)15-10)6-3-7-19(2,17)18/h4-5H,3,6-8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine?
2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine has a molecular weight of 301.80 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 81136392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).