3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile

C12H14BrN3O2S — CID 102816322

IUPAC3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile
SMILESCS(=O)(=O)N1CCN(c2cc(Br)cc(C#N)c2)CC1
InChIInChI=1S/C12H14BrN3O2S/c1-19(17,18)16-4-2-15(3-5-16)12-7-10(9-14)6-11(13)8-12/h6-8H,2-5H2,1H3
InChIKeyHIWMYPVQXIRFFS-UHFFFAOYSA-N
MW344.23 g/mol
LogP1.40
Rot. Bonds2

About 3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile

3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile (PubChem CID 102816322) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile
PubChem CID102816322
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile
SMILESCS(=O)(=O)N1CCN(c2cc(Br)cc(C#N)c2)CC1
InChIInChI=1S/C12H14BrN3O2S/c1-19(17,18)16-4-2-15(3-5-16)12-7-10(9-14)6-11(13)8-12/h6-8H,2-5H2,1H3
InChIKeyHIWMYPVQXIRFFS-UHFFFAOYSA-N
XLogP1.40
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(4-ethylpiperazin-1-yl)benzonitrile
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3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile
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3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile
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4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile
CID 171743887
N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 102817208
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CID 102957756
3-bromo-5-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 102816721
3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 102815043
3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
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5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 167852521
3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992237

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile?
The IUPAC name of 3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile (CID 102816322) is 3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile is CS(=O)(=O)N1CCN(c2cc(Br)cc(C#N)c2)CC1.
What is the InChIKey of 3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile?
The InChIKey is HIWMYPVQXIRFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-19(17,18)16-4-2-15(3-5-16)12-7-10(9-14)6-11(13)8-12/h6-8H,2-5H2,1H3.
What are the key properties of 3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile?
3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile has a molecular weight of 344.23 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 102816322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).