1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine

C13H19BrN2O2S — CID 80672677

IUPAC1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine
SMILESCS(=O)(=O)c1ccc(N2CCN(CCBr)CC2)cc1
InChIInChI=1S/C13H19BrN2O2S/c1-19(17,18)13-4-2-12(3-5-13)16-10-8-15(7-6-14)9-11-16/h2-5H,6-11H2,1H3
InChIKeyPHRREYGGZHXCDN-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.61
Rot. Bonds4

About 1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine

1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine (PubChem CID 80672677) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine
PubChem CID80672677
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine
SMILESCS(=O)(=O)c1ccc(N2CCN(CCBr)CC2)cc1
InChIInChI=1S/C13H19BrN2O2S/c1-19(17,18)13-4-2-12(3-5-13)16-10-8-15(7-6-14)9-11-16/h2-5H,6-11H2,1H3
InChIKeyPHRREYGGZHXCDN-UHFFFAOYSA-N
XLogP1.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
CID 142680659
1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451865
4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid
CID 22147110
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
4-[3-[1-(4-methylsulfonylphenyl)piperidin-4-yl]propyl]morpholine
CID 133452834
1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 171998032
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
2-[4-(4-propylsulfonylphenyl)piperazin-1-yl]ethanol
CID 61151230
1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine
CID 63392530
4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid
CID 91297710
1-(2,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 163357220

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine?
The IUPAC name of 1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine (CID 80672677) is 1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine is CS(=O)(=O)c1ccc(N2CCN(CCBr)CC2)cc1.
What is the InChIKey of 1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine?
The InChIKey is PHRREYGGZHXCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-19(17,18)13-4-2-12(3-5-13)16-10-8-15(7-6-14)9-11-16/h2-5H,6-11H2,1H3.
What are the key properties of 1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine?
1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine has a molecular weight of 347.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine is sourced from PubChem (CID 80672677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).