2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine

C9H13BrN4O2S — CID 83092433

IUPAC2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine
SMILESO=S(=O)(CBr)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C9H13BrN4O2S/c10-8-17(15,16)14-5-3-13(4-6-14)9-7-11-1-2-12-9/h1-2,7H,3-6,8H2
InChIKeyUPXAKIOZFADFPJ-UHFFFAOYSA-N
MW321.20 g/mol
LogP0.28
Rot. Bonds3

About 2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine

2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine (PubChem CID 83092433) has the molecular formula C9H13BrN4O2S and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine.

Molecular Properties

Compound Name2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine
PubChem CID83092433
Molecular FormulaC9H13BrN4O2S
Molecular Weight321.20 g/mol
Exact Mass319.99
IUPAC Name2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine
SMILESO=S(=O)(CBr)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C9H13BrN4O2S/c10-8-17(15,16)14-5-3-13(4-6-14)9-7-11-1-2-12-9/h1-2,7H,3-6,8H2
InChIKeyUPXAKIOZFADFPJ-UHFFFAOYSA-N
XLogP0.28
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine?
The IUPAC name of 2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine (CID 83092433) is 2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine.
What is the SMILES notation for 2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine?
The canonical SMILES for 2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine is O=S(=O)(CBr)N1CCN(c2cnccn2)CC1.
What is the InChIKey of 2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine?
The InChIKey is UPXAKIOZFADFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O2S/c10-8-17(15,16)14-5-3-13(4-6-14)9-7-11-1-2-12-9/h1-2,7H,3-6,8H2.
What are the key properties of 2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine?
2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine has a molecular weight of 321.20 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine is sourced from PubChem (CID 83092433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).