butyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate

C11H15N3O3S — CID 141123790

IUPACbutyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate
SMILESCCCCOS(=O)(=O)Cc1nc2ncccc2[nH]1
InChIInChI=1S/C11H15N3O3S/c1-2-3-7-17-18(15,16)8-10-13-9-5-4-6-12-11(9)14-10/h4-6H,2-3,7-8H2,1H3,(H,12,13,14)
InChIKeyKIPVJUCXPGILGH-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.60
Rot. Bonds6

About butyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate

butyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate (PubChem CID 141123790) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is butyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate.

Molecular Properties

Compound Namebutyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate
PubChem CID141123790
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Namebutyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate
SMILESCCCCOS(=O)(=O)Cc1nc2ncccc2[nH]1
InChIInChI=1S/C11H15N3O3S/c1-2-3-7-17-18(15,16)8-10-13-9-5-4-6-12-11(9)14-10/h4-6H,2-3,7-8H2,1H3,(H,12,13,14)
InChIKeyKIPVJUCXPGILGH-UHFFFAOYSA-N
XLogP1.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-dibutylheptyl)-1H-imidazo[4,5-b]pyridine
CID 174495647
ethane;ethyl 2-(1H-imidazo[4,5-b]pyridin-2-yl)acetate
CID 91082689
2-ethoxy-1H-imidazo[4,5-b]pyridine
CID 69016773
4-(1H-imidazo[4,5-b]pyridin-2-yl)-N,N-dimethylbutan-1-amine
CID 14855677
3-(1H-imidazo[4,5-b]pyridin-2-yl)propan-1-amine;dihydrochloride
CID 45357286
2-methyl-1H-imidazo[4,5-b]pyridine;sulfuric acid
CID 172837895
N-ethyl-1-(1H-imidazo[4,5-b]pyridin-2-yl)propan-2-amine
CID 62827619
tert-butyl-[2-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)ethoxy]-dimethylsilane
CID 22732326
5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-2-methyl-1H-imidazo[4,5-b]pyridine
CID 155366063
butyl (1-methylimidazol-2-yl)methanesulfonate
CID 141329687
1H-imidazo[4,5-b]pyridine-2-sulfonamide
CID 66709927
4-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methylbutanoic acid
CID 62934312

Frequently Asked Questions

What is the IUPAC name of butyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate?
The IUPAC name of butyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate (CID 141123790) is butyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate.
What is the SMILES notation for butyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate?
The canonical SMILES for butyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate is CCCCOS(=O)(=O)Cc1nc2ncccc2[nH]1.
What is the InChIKey of butyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate?
The InChIKey is KIPVJUCXPGILGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-2-3-7-17-18(15,16)8-10-13-9-5-4-6-12-11(9)14-10/h4-6H,2-3,7-8H2,1H3,(H,12,13,14).
What are the key properties of butyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate?
butyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate has a molecular weight of 269.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1H-imidazo[4,5-b]pyridin-2-ylmethanesulfonate is sourced from PubChem (CID 141123790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).