5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine

C18H17ClN2O2S — CID 149278689

IUPAC5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC(Cl)C=N2)cn1
InChIInChI=1S/C18H17ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-8,10-11,15H,9H2,1-2H3
InChIKeyXSNGUQMAOCJRKN-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.74
Rot. Bonds3

About 5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine

5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine (PubChem CID 149278689) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is 5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine.

Molecular Properties

Compound Name5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine
PubChem CID149278689
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC Name5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC(Cl)C=N2)cn1
InChIInChI=1S/C18H17ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-8,10-11,15H,9H2,1-2H3
InChIKeyXSNGUQMAOCJRKN-UHFFFAOYSA-N
XLogP3.74
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine 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 5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine?
The IUPAC name of 5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine (CID 149278689) is 5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine.
What is the SMILES notation for 5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine?
The canonical SMILES for 5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine is Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC(Cl)C=N2)cn1.
What is the InChIKey of 5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine?
The InChIKey is XSNGUQMAOCJRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-8,10-11,15H,9H2,1-2H3.
What are the key properties of 5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine?
5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine has a molecular weight of 360.87 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine is sourced from PubChem (CID 149278689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).