(2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate

C14H9BrClN3O3S — CID 25269729

IUPAC(2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate
SMILESNc1ccc2cccc(OS(=O)(=O)c3cnc(Cl)c(Br)c3)c2n1
InChIInChI=1S/C14H9BrClN3O3S/c15-10-6-9(7-18-14(10)16)23(20,21)22-11-3-1-2-8-4-5-12(17)19-13(8)11/h1-7H,(H2,17,19)
InChIKeyFHVKVKWPODGVFH-UHFFFAOYSA-N
MW414.67 g/mol
LogP3.40
Rot. Bonds3

About (2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate

(2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate (PubChem CID 25269729) has the molecular formula C14H9BrClN3O3S and a molecular weight of 414.67 g/mol. Its IUPAC name is (2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate.

Molecular Properties

Compound Name(2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate
PubChem CID25269729
Molecular FormulaC14H9BrClN3O3S
Molecular Weight414.67 g/mol
Exact Mass412.92
IUPAC Name(2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate
SMILESNc1ccc2cccc(OS(=O)(=O)c3cnc(Cl)c(Br)c3)c2n1
InChIInChI=1S/C14H9BrClN3O3S/c15-10-6-9(7-18-14(10)16)23(20,21)22-11-3-1-2-8-4-5-12(17)19-13(8)11/h1-7H,(H2,17,19)
InChIKeyFHVKVKWPODGVFH-UHFFFAOYSA-N
XLogP3.40
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.67
LogP ≤ 53.40
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate?
The IUPAC name of (2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate (CID 25269729) is (2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate.
What is the SMILES notation for (2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate?
The canonical SMILES for (2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate is Nc1ccc2cccc(OS(=O)(=O)c3cnc(Cl)c(Br)c3)c2n1.
What is the InChIKey of (2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate?
The InChIKey is FHVKVKWPODGVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O3S/c15-10-6-9(7-18-14(10)16)23(20,21)22-11-3-1-2-8-4-5-12(17)19-13(8)11/h1-7H,(H2,17,19).
What are the key properties of (2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate?
(2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate has a molecular weight of 414.67 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoquinolin-8-yl) 5-bromo-6-chloropyridine-3-sulfonate is sourced from PubChem (CID 25269729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).