2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine

C13H11BrClNO3S — CID 163758748

IUPAC2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine
SMILESCOc1cc(CS(=O)(=O)c2ccccc2Cl)cnc1Br
InChIInChI=1S/C13H11BrClNO3S/c1-19-11-6-9(7-16-13(11)14)8-20(17,18)12-5-3-2-4-10(12)15/h2-7H,8H2,1H3
InChIKeyGJSJPKKVDZDFDC-UHFFFAOYSA-N
MW376.66 g/mol
LogP3.48
Rot. Bonds4

About 2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine

2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine (PubChem CID 163758748) has the molecular formula C13H11BrClNO3S and a molecular weight of 376.66 g/mol. Its IUPAC name is 2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine.

Molecular Properties

Compound Name2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine
PubChem CID163758748
Molecular FormulaC13H11BrClNO3S
Molecular Weight376.66 g/mol
Exact Mass374.93
IUPAC Name2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine
SMILESCOc1cc(CS(=O)(=O)c2ccccc2Cl)cnc1Br
InChIInChI=1S/C13H11BrClNO3S/c1-19-11-6-9(7-16-13(11)14)8-20(17,18)12-5-3-2-4-10(12)15/h2-7H,8H2,1H3
InChIKeyGJSJPKKVDZDFDC-UHFFFAOYSA-N
XLogP3.48
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.66
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine?
The IUPAC name of 2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine (CID 163758748) is 2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine.
What is the SMILES notation for 2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine?
The canonical SMILES for 2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine is COc1cc(CS(=O)(=O)c2ccccc2Cl)cnc1Br.
What is the InChIKey of 2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine?
The InChIKey is GJSJPKKVDZDFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO3S/c1-19-11-6-9(7-16-13(11)14)8-20(17,18)12-5-3-2-4-10(12)15/h2-7H,8H2,1H3.
What are the key properties of 2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine?
2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine has a molecular weight of 376.66 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyridine is sourced from PubChem (CID 163758748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).