6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile

C22H19BrN2O2S2 — CID 2194600

IUPAC6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile
SMILESCCS(=O)(=O)CCSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C22H19BrN2O2S2/c1-2-29(26,27)13-12-28-22-20(15-24)19(16-6-4-3-5-7-16)14-21(25-22)17-8-10-18(23)11-9-17/h3-11,14H,2,12-13H2,1H3
InChIKeyVODJRBUGNZTZGX-UHFFFAOYSA-N
MW487.44 g/mol
LogP5.58
Rot. Bonds7

About 6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile

6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 2194600) has the molecular formula C22H19BrN2O2S2 and a molecular weight of 487.44 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile
PubChem CID2194600
Molecular FormulaC22H19BrN2O2S2
Molecular Weight487.44 g/mol
Exact Mass486.01
IUPAC Name6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile
SMILESCCS(=O)(=O)CCSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C22H19BrN2O2S2/c1-2-29(26,27)13-12-28-22-20(15-24)19(16-6-4-3-5-7-16)14-21(25-22)17-8-10-18(23)11-9-17/h3-11,14H,2,12-13H2,1H3
InChIKeyVODJRBUGNZTZGX-UHFFFAOYSA-N
XLogP5.58
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile (CID 2194600) is 6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile is CCS(=O)(=O)CCSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N.
What is the InChIKey of 6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is VODJRBUGNZTZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2S2/c1-2-29(26,27)13-12-28-22-20(15-24)19(16-6-4-3-5-7-16)14-21(25-22)17-8-10-18(23)11-9-17/h3-11,14H,2,12-13H2,1H3.
What are the key properties of 6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile?
6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 487.44 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-(2-ethylsulfonylethylsulfanyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 2194600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).