[3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate

C20H23ClN2O4S — CID 87151141

IUPAC[3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC23CCC(CC(Oc4ccc(Cl)nc4)C2)N3C)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-14-3-6-18(7-4-14)28(24,25)27-20-10-9-15(23(20)2)11-17(12-20)26-16-5-8-19(21)22-13-16/h3-8,13,15,17H,9-12H2,1-2H3
InChIKeyRUNSSQJRPVLPIV-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.78
Rot. Bonds5

About [3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate

[3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate (PubChem CID 87151141) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is [3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate
PubChem CID87151141
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name[3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC23CCC(CC(Oc4ccc(Cl)nc4)C2)N3C)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-14-3-6-18(7-4-14)28(24,25)27-20-10-9-15(23(20)2)11-17(12-20)26-16-5-8-19(21)22-13-16/h3-8,13,15,17H,9-12H2,1-2H3
InChIKeyRUNSSQJRPVLPIV-UHFFFAOYSA-N
XLogP3.78
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate 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-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate (CID 87151141) is [3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC23CCC(CC(Oc4ccc(Cl)nc4)C2)N3C)cc1.
What is the InChIKey of [3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate?
The InChIKey is RUNSSQJRPVLPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-14-3-6-18(7-4-14)28(24,25)27-20-10-9-15(23(20)2)11-17(12-20)26-16-5-8-19(21)22-13-16/h3-8,13,15,17H,9-12H2,1-2H3.
What are the key properties of [3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate?
[3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate has a molecular weight of 422.93 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-chloro-3-pyridinyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87151141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).