6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile

C28H22BrClN2O2S2 — CID 92905899

IUPAC6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1SC[C@H](O)C[S@@](=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C28H22BrClN2O2S2/c29-22-10-8-21(9-11-22)27-14-25(20-4-2-1-3-5-20)26(15-31)28(32-27)35-16-24(33)18-36(34)17-19-6-12-23(30)13-7-19/h1-14,24,33H,16-18H2/t24-,36-/m0/s1
InChIKeyDPKRAOABIRAAFO-TVYQXRCNSA-N
MW597.99 g/mol
LogP7.11
Rot. Bonds9

About 6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile

6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile (PubChem CID 92905899) has the molecular formula C28H22BrClN2O2S2 and a molecular weight of 597.99 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile
PubChem CID92905899
Molecular FormulaC28H22BrClN2O2S2
Molecular Weight597.99 g/mol
Exact Mass596.00
IUPAC Name6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1SC[C@H](O)C[S@@](=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C28H22BrClN2O2S2/c29-22-10-8-21(9-11-22)27-14-25(20-4-2-1-3-5-20)26(15-31)28(32-27)35-16-24(33)18-36(34)17-19-6-12-23(30)13-7-19/h1-14,24,33H,16-18H2/t24-,36-/m0/s1
InChIKeyDPKRAOABIRAAFO-TVYQXRCNSA-N
XLogP7.11
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.99
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile
CID 92905894
2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3317762
6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3348807
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3128693
2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3354217
2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3336349
2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938
6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile
CID 3326274
2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3322471
6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3613815
N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3901390
2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3346994

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile (CID 92905899) is 6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1SC[C@H](O)C[S@@](=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile?
The InChIKey is DPKRAOABIRAAFO-TVYQXRCNSA-N. The full InChI is InChI=1S/C28H22BrClN2O2S2/c29-22-10-8-21(9-11-22)27-14-25(20-4-2-1-3-5-20)26(15-31)28(32-27)35-16-24(33)18-36(34)17-19-6-12-23(30)13-7-19/h1-14,24,33H,16-18H2/t24-,36-/m0/s1.
What are the key properties of 6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile?
6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile has a molecular weight of 597.99 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 92905899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).