3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine

C14H14ClNO2S — CID 1479287

IUPAC3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine
SMILESCc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(Cl)n1
InChIInChI=1S/C14H14ClNO2S/c1-10-8-11(2)16-14(15)13(10)19(17,18)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyOKJYBNQXEVKOEB-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.33
Rot. Bonds3

About 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine

3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine (PubChem CID 1479287) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine.

Molecular Properties

Compound Name3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine
PubChem CID1479287
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine
SMILESCc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(Cl)n1
InChIInChI=1S/C14H14ClNO2S/c1-10-8-11(2)16-14(15)13(10)19(17,18)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyOKJYBNQXEVKOEB-UHFFFAOYSA-N
XLogP3.33
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine 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-benzylsulfonyl-2-chloro-4,6-dimethylpyridine?
The IUPAC name of 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine (CID 1479287) is 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine.
What is the SMILES notation for 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine?
The canonical SMILES for 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine is Cc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(Cl)n1.
What is the InChIKey of 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine?
The InChIKey is OKJYBNQXEVKOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-10-8-11(2)16-14(15)13(10)19(17,18)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine?
3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine has a molecular weight of 295.79 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine is sourced from PubChem (CID 1479287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).