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

C26H28N2O3S2 — CID 3345296

IUPAC2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCCCCS(=O)(=O)CC(O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C26H28N2O3S2/c1-3-4-14-33(30,31)18-22(29)17-32-26-24(16-27)23(20-8-6-5-7-9-20)15-25(28-26)21-12-10-19(2)11-13-21/h5-13,15,22,29H,3-4,14,17-18H2,1-2H3
InChIKeyBOUJVFZWZPSKRE-UHFFFAOYSA-N
MW480.66 g/mol
LogP5.26
Rot. Bonds10

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

2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3345296) has the molecular formula C26H28N2O3S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3345296
Molecular FormulaC26H28N2O3S2
Molecular Weight480.66 g/mol
Exact Mass480.15
IUPAC Name2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCCCCS(=O)(=O)CC(O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C26H28N2O3S2/c1-3-4-14-33(30,31)18-22(29)17-32-26-24(16-27)23(20-8-6-5-7-9-20)15-25(28-26)21-12-10-19(2)11-13-21/h5-13,15,22,29H,3-4,14,17-18H2,1-2H3
InChIKeyBOUJVFZWZPSKRE-UHFFFAOYSA-N
XLogP5.26
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Benzylsulfonyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 697579
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
2-{[3-(Benzylsulfonyl)-2-hydroxypropyl]thio}-4,6-diphenylnicotinonitrile
CID 2942329
2-[(3-Cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid
CID 3120415
2-((3-Cyano-4,6-diphenylpyridin-2-yl)thio)acetic acid
CID 753550
3-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-propionic acid
CID 1132561
2-(Methylsulfonyl)-4,6-diphenylnicotinonitrile
CID 893661
2-{[2-(Benzylsulfonyl)ethyl]thio}-4,6-dimethylnicotinonitrile
CID 893857
2-{[3-(Benzylsulfonyl)-2-hydroxypropyl]thio}-4,6-dimethylnicotinonitrile
CID 2942820
2-({3-[(4-Chlorophenyl)methanesulfonyl]-2-hydroxypropyl}sulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3343656
2-[3-[(4-Chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4575179
4,6-Dimethyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyridine-3-carbonitrile
CID 894037

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (CID 3345296) is 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is CCCCS(=O)(=O)CC(O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is BOUJVFZWZPSKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S2/c1-3-4-14-33(30,31)18-22(29)17-32-26-24(16-27)23(20-8-6-5-7-9-20)15-25(28-26)21-12-10-19(2)11-13-21/h5-13,15,22,29H,3-4,14,17-18H2,1-2H3.
What are the key properties of 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 480.66 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3345296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).