2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile

C28H23ClN2O3S2 — CID 3343656

IUPAC2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(O)CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C28H23ClN2O3S2/c29-23-13-11-20(12-14-23)18-36(33,34)19-24(32)17-35-28-26(16-30)25(21-7-3-1-4-8-21)15-27(31-28)22-9-5-2-6-10-22/h1-15,24,32H,17-19H2
InChIKeyKJHDOYOKYPSPNN-UHFFFAOYSA-N
MW535.09 g/mol
LogP6.01
Rot. Bonds9

About 2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile

2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile (PubChem CID 3343656) has the molecular formula C28H23ClN2O3S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile
PubChem CID3343656
Molecular FormulaC28H23ClN2O3S2
Molecular Weight535.09 g/mol
Exact Mass534.08
IUPAC Name2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(O)CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C28H23ClN2O3S2/c29-23-13-11-20(12-14-23)18-36(33,34)19-24(32)17-35-28-26(16-30)25(21-7-3-1-4-8-21)15-27(31-28)22-9-5-2-6-10-22/h1-15,24,32H,17-19H2
InChIKeyKJHDOYOKYPSPNN-UHFFFAOYSA-N
XLogP6.01
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.09
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-Chloro-phenyl)-3-cyano-6-phenyl-pyridin-2-ylsulfanyl]-acetic acid
CID 1117435
2-[(2-Hydroxy-3-phenylmethanesulfonylpropyl)sulfanyl]-4,6-diphenylpyridine-3-carbonitrile
CID 2942329
2-[2-(4-Chloro-phenylmethanesulfonyl)-ethylsulfanyl]-4,6-dimethyl-nicotinonitrile
CID 1160042
2-{[3-(Benzylsulfonyl)-2-hydroxypropyl]thio}-4,6-dimethylnicotinonitrile
CID 2942820
2-[3-[(4-Chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4575179
2-{[3-(Benzylsulfonyl)-2-hydroxypropyl]thio}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 2942338
2-{[3-(Butane-1-sulfonyl)-2-hydroxypropyl]sulfanyl}-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3345296
2-[(2-Hydroxy-3-phenylmethanesulfinylpropyl)sulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3346993
2-[(2-Hydroxy-3-phenylmethanesulfonylpropyl)sulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3346994
2-[(2,4-Dichlorophenyl)methylthio]-4,6-diphenylpyridine-3-carbonitrile
CID 3133258
2-[(2-Hydroxy-3-phenylmethanesulfinylpropyl)sulfanyl]-4,6-diphenylpyridine-3-carbonitrile
CID 3343653
2-{[2-(Ethylsulfonyl)ethyl]sulfanyl}-4,6-diphenylpyridine-3-carbonitrile
CID 3380391

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The IUPAC name of 2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile (CID 3343656) is 2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(O)CS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The InChIKey is KJHDOYOKYPSPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O3S2/c29-23-13-11-20(12-14-23)18-36(33,34)19-24(32)17-35-28-26(16-30)25(21-7-3-1-4-8-21)15-27(31-28)22-9-5-2-6-10-22/h1-15,24,32H,17-19H2.
What are the key properties of 2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile has a molecular weight of 535.09 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methylsulfonyl]-2-hydroxypropyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile is sourced from PubChem (CID 3343656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).