2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile

C28H24N2O3S2 — CID 2942329

IUPAC2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(O)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H24N2O3S2/c29-17-26-25(22-12-6-2-7-13-22)16-27(23-14-8-3-9-15-23)30-28(26)34-18-24(31)20-35(32,33)19-21-10-4-1-5-11-21/h1-16,24,31H,18-20H2
InChIKeyDKSWGIMMIOPYGQ-UHFFFAOYSA-N
MW500.65 g/mol
LogP5.36
Rot. Bonds9

About 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile

2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile (PubChem CID 2942329) has the molecular formula C28H24N2O3S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
PubChem CID2942329
Molecular FormulaC28H24N2O3S2
Molecular Weight500.65 g/mol
Exact Mass500.12
IUPAC Name2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(O)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H24N2O3S2/c29-17-26-25(22-12-6-2-7-13-22)16-27(23-14-8-3-9-15-23)30-28(26)34-18-24(31)20-35(32,33)19-21-10-4-1-5-11-21/h1-16,24,31H,18-20H2
InChIKeyDKSWGIMMIOPYGQ-UHFFFAOYSA-N
XLogP5.36
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile 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 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile (CID 2942329) is 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(O)CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The InChIKey is DKSWGIMMIOPYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3S2/c29-17-26-25(22-12-6-2-7-13-22)16-27(23-14-8-3-9-15-23)30-28(26)34-18-24(31)20-35(32,33)19-21-10-4-1-5-11-21/h1-16,24,31H,18-20H2.
What are the key properties of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile has a molecular weight of 500.65 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile is sourced from PubChem (CID 2942329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).