1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine

C13H17BrN2O2S — CID 70019583

IUPAC1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine
SMILESO=S(=O)(C=CN1CCNCC1)Cc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2S/c14-13-3-1-12(2-4-13)11-19(17,18)10-9-16-7-5-15-6-8-16/h1-4,9-10,15H,5-8,11H2
InChIKeySZRHTKOILLDZNS-UHFFFAOYSA-N
MW345.26 g/mol
LogP1.74
Rot. Bonds4

About 1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine

1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine (PubChem CID 70019583) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine.

Molecular Properties

Compound Name1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine
PubChem CID70019583
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine
SMILESO=S(=O)(C=CN1CCNCC1)Cc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2S/c14-13-3-1-12(2-4-13)11-19(17,18)10-9-16-7-5-15-6-8-16/h1-4,9-10,15H,5-8,11H2
InChIKeySZRHTKOILLDZNS-UHFFFAOYSA-N
XLogP1.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine?
The IUPAC name of 1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine (CID 70019583) is 1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine.
What is the SMILES notation for 1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine?
The canonical SMILES for 1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine is O=S(=O)(C=CN1CCNCC1)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine?
The InChIKey is SZRHTKOILLDZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c14-13-3-1-12(2-4-13)11-19(17,18)10-9-16-7-5-15-6-8-16/h1-4,9-10,15H,5-8,11H2.
What are the key properties of 1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine?
1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine has a molecular weight of 345.26 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromophenyl)methylsulfonyl]ethenyl]piperazine is sourced from PubChem (CID 70019583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).