3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine

C13H12ClNO2S — CID 1486628

IUPAC3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine
SMILESCc1cc(C)c(S(=O)(=O)c2ccccc2)c(Cl)n1
InChIInChI=1S/C13H12ClNO2S/c1-9-8-10(2)15-13(14)12(9)18(16,17)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyXXALPEBNFMYMPG-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.18
Rot. Bonds2

About 3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine

3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine (PubChem CID 1486628) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine
PubChem CID1486628
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine
SMILESCc1cc(C)c(S(=O)(=O)c2ccccc2)c(Cl)n1
InChIInChI=1S/C13H12ClNO2S/c1-9-8-10(2)15-13(14)12(9)18(16,17)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyXXALPEBNFMYMPG-UHFFFAOYSA-N
XLogP3.18
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine?
The IUPAC name of 3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine (CID 1486628) is 3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine.
What is the SMILES notation for 3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine?
The canonical SMILES for 3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine is Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(Cl)n1.
What is the InChIKey of 3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine?
The InChIKey is XXALPEBNFMYMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-9-8-10(2)15-13(14)12(9)18(16,17)11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine?
3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine has a molecular weight of 281.76 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-chloro-4,6-dimethylpyridine is sourced from PubChem (CID 1486628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).