1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine

C12H15Br3N2O2S — CID 80675604

IUPAC1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1cc(Br)ccc1Br)N1CCN(CCBr)CC1
InChIInChI=1S/C12H15Br3N2O2S/c13-3-4-16-5-7-17(8-6-16)20(18,19)12-9-10(14)1-2-11(12)15/h1-2,9H,3-8H2
InChIKeyBOIPOCYUVYPIJB-UHFFFAOYSA-N
MW491.04 g/mol
LogP2.91
Rot. Bonds4

About 1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine

1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine (PubChem CID 80675604) has the molecular formula C12H15Br3N2O2S and a molecular weight of 491.04 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine
PubChem CID80675604
Molecular FormulaC12H15Br3N2O2S
Molecular Weight491.04 g/mol
Exact Mass487.84
IUPAC Name1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1cc(Br)ccc1Br)N1CCN(CCBr)CC1
InChIInChI=1S/C12H15Br3N2O2S/c13-3-4-16-5-7-17(8-6-16)20(18,19)12-9-10(14)1-2-11(12)15/h1-2,9H,3-8H2
InChIKeyBOIPOCYUVYPIJB-UHFFFAOYSA-N
XLogP2.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine?
The IUPAC name of 1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine (CID 80675604) is 1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine is O=S(=O)(c1cc(Br)ccc1Br)N1CCN(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine?
The InChIKey is BOIPOCYUVYPIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br3N2O2S/c13-3-4-16-5-7-17(8-6-16)20(18,19)12-9-10(14)1-2-11(12)15/h1-2,9H,3-8H2.
What are the key properties of 1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine?
1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine has a molecular weight of 491.04 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine is sourced from PubChem (CID 80675604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).