[3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate

C15H15N3O7S2 — CID 13392821

IUPAC[3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)ccc1-c1nc2nc(OS(C)(=O)=O)ccc2[nH]1
InChIInChI=1S/C15H15N3O7S2/c1-23-12-8-9(24-26(2,19)20)4-5-10(12)14-16-11-6-7-13(17-15(11)18-14)25-27(3,21)22/h4-8H,1-3H3,(H,16,17,18)
InChIKeyDIYNQBMMBPCCBO-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.31
Rot. Bonds6

About [3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate

[3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate (PubChem CID 13392821) has the molecular formula C15H15N3O7S2 and a molecular weight of 413.43 g/mol. Its IUPAC name is [3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate
PubChem CID13392821
Molecular FormulaC15H15N3O7S2
Molecular Weight413.43 g/mol
Exact Mass413.04
IUPAC Name[3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)ccc1-c1nc2nc(OS(C)(=O)=O)ccc2[nH]1
InChIInChI=1S/C15H15N3O7S2/c1-23-12-8-9(24-26(2,19)20)4-5-10(12)14-16-11-6-7-13(17-15(11)18-14)25-27(3,21)22/h4-8H,1-3H3,(H,16,17,18)
InChIKeyDIYNQBMMBPCCBO-UHFFFAOYSA-N
XLogP1.31
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate?
The IUPAC name of [3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate (CID 13392821) is [3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate.
What is the SMILES notation for [3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate?
The canonical SMILES for [3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate is COc1cc(OS(C)(=O)=O)ccc1-c1nc2nc(OS(C)(=O)=O)ccc2[nH]1.
What is the InChIKey of [3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate?
The InChIKey is DIYNQBMMBPCCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O7S2/c1-23-12-8-9(24-26(2,19)20)4-5-10(12)14-16-11-6-7-13(17-15(11)18-14)25-27(3,21)22/h4-8H,1-3H3,(H,16,17,18).
What are the key properties of [3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate?
[3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate has a molecular weight of 413.43 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(5-methylsulfonyloxy-1H-imidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate is sourced from PubChem (CID 13392821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).