2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile

C29H26N2O3S2 — CID 3346994

IUPAC2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CS(=O)(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C29H26N2O3S2/c1-21-12-14-24(15-13-21)28-16-26(23-10-6-3-7-11-23)27(17-30)29(31-28)35-18-25(32)20-36(33,34)19-22-8-4-2-5-9-22/h2-16,25,32H,18-20H2,1H3
InChIKeyZRFAGGLFSOCOMY-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.66
Rot. Bonds9

About 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile

2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3346994) has the molecular formula C29H26N2O3S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3346994
Molecular FormulaC29H26N2O3S2
Molecular Weight514.67 g/mol
Exact Mass514.14
IUPAC Name2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CS(=O)(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C29H26N2O3S2/c1-21-12-14-24(15-13-21)28-16-26(23-10-6-3-7-11-23)27(17-30)29(31-28)35-18-25(32)20-36(33,34)19-22-8-4-2-5-9-22/h2-16,25,32H,18-20H2,1H3
InChIKeyZRFAGGLFSOCOMY-UHFFFAOYSA-N
XLogP5.66
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-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

Related Compounds

2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
CID 3343649
2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2942820
2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3125152
2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]sulfanyl-4-(4-methylphenyl)-6-phenylpyridine-3-carbonitrile
CID 1040571
2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352499
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270290
2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3322471
2-(2-ethylsulfonylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3380391
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide
CID 3165371
2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3354094
6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3348807
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352624

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (CID 3346994) is 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CS(=O)(=O)Cc3ccccc3)n2)cc1.
What is the InChIKey of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is ZRFAGGLFSOCOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3S2/c1-21-12-14-24(15-13-21)28-16-26(23-10-6-3-7-11-23)27(17-30)29(31-28)35-18-25(32)20-36(33,34)19-22-8-4-2-5-9-22/h2-16,25,32H,18-20H2,1H3.
What are the key properties of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 514.67 g/mol, XLogP of 5.66, 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-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3346994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).