5-bromo-2-piperazin-1-ylsulfonylbenzonitrile

C11H12BrN3O2S — CID 164863865

IUPAC5-bromo-2-piperazin-1-ylsulfonylbenzonitrile
SMILESN#Cc1cc(Br)ccc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C11H12BrN3O2S/c12-10-1-2-11(9(7-10)8-13)18(16,17)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKeyUTIFZGTXKJRSIR-UHFFFAOYSA-N
MW330.21 g/mol
LogP0.91
Rot. Bonds2

About 5-bromo-2-piperazin-1-ylsulfonylbenzonitrile

5-bromo-2-piperazin-1-ylsulfonylbenzonitrile (PubChem CID 164863865) has the molecular formula C11H12BrN3O2S and a molecular weight of 330.21 g/mol. Its IUPAC name is 5-bromo-2-piperazin-1-ylsulfonylbenzonitrile.

Molecular Properties

Compound Name5-bromo-2-piperazin-1-ylsulfonylbenzonitrile
PubChem CID164863865
Molecular FormulaC11H12BrN3O2S
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name5-bromo-2-piperazin-1-ylsulfonylbenzonitrile
SMILESN#Cc1cc(Br)ccc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C11H12BrN3O2S/c12-10-1-2-11(9(7-10)8-13)18(16,17)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKeyUTIFZGTXKJRSIR-UHFFFAOYSA-N
XLogP0.91
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2-piperazin-1-ylsulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-piperazin-1-ylsulfonylbenzonitrile?
The IUPAC name of 5-bromo-2-piperazin-1-ylsulfonylbenzonitrile (CID 164863865) is 5-bromo-2-piperazin-1-ylsulfonylbenzonitrile.
What is the SMILES notation for 5-bromo-2-piperazin-1-ylsulfonylbenzonitrile?
The canonical SMILES for 5-bromo-2-piperazin-1-ylsulfonylbenzonitrile is N#Cc1cc(Br)ccc1S(=O)(=O)N1CCNCC1.
What is the InChIKey of 5-bromo-2-piperazin-1-ylsulfonylbenzonitrile?
The InChIKey is UTIFZGTXKJRSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2S/c12-10-1-2-11(9(7-10)8-13)18(16,17)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2.
What are the key properties of 5-bromo-2-piperazin-1-ylsulfonylbenzonitrile?
5-bromo-2-piperazin-1-ylsulfonylbenzonitrile has a molecular weight of 330.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-piperazin-1-ylsulfonylbenzonitrile is sourced from PubChem (CID 164863865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).