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

C19H13BrN2O2S — CID 1317357

IUPAC6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile
SMILESCS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C19H13BrN2O2S/c1-25(23,24)19-17(12-21)16(13-5-3-2-4-6-13)11-18(22-19)14-7-9-15(20)10-8-14/h2-11H,1H3
InChIKeyQXUGQXHZIXSGKU-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.45
Rot. Bonds3

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

6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile (PubChem CID 1317357) has the molecular formula C19H13BrN2O2S and a molecular weight of 413.30 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile
PubChem CID1317357
Molecular FormulaC19H13BrN2O2S
Molecular Weight413.30 g/mol
Exact Mass411.99
IUPAC Name6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile
SMILESCS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C19H13BrN2O2S/c1-25(23,24)19-17(12-21)16(13-5-3-2-4-6-13)11-18(22-19)14-7-9-15(20)10-8-14/h2-11H,1H3
InChIKeyQXUGQXHZIXSGKU-UHFFFAOYSA-N
XLogP4.45
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile (CID 1317357) is 6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile is CS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N.
What is the InChIKey of 6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile?
The InChIKey is QXUGQXHZIXSGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O2S/c1-25(23,24)19-17(12-21)16(13-5-3-2-4-6-13)11-18(22-19)14-7-9-15(20)10-8-14/h2-11H,1H3.
What are the key properties of 6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile?
6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile has a molecular weight of 413.30 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-methylsulfonyl-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 1317357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).