3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine

C12H17BrN2O2S — CID 84609624

IUPAC3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCNC(Cc2ccccc2Br)C1
InChIInChI=1S/C12H17BrN2O2S/c1-18(16,17)15-7-6-14-11(9-15)8-10-4-2-3-5-12(10)13/h2-5,11,14H,6-9H2,1H3
InChIKeyCGZPNDHBDIUJCH-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.23
Rot. Bonds3

About 3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine

3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine (PubChem CID 84609624) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine
PubChem CID84609624
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCNC(Cc2ccccc2Br)C1
InChIInChI=1S/C12H17BrN2O2S/c1-18(16,17)15-7-6-14-11(9-15)8-10-4-2-3-5-12(10)13/h2-5,11,14H,6-9H2,1H3
InChIKeyCGZPNDHBDIUJCH-UHFFFAOYSA-N
XLogP1.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine?
The IUPAC name of 3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine (CID 84609624) is 3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine is CS(=O)(=O)N1CCNC(Cc2ccccc2Br)C1.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine?
The InChIKey is CGZPNDHBDIUJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-18(16,17)15-7-6-14-11(9-15)8-10-4-2-3-5-12(10)13/h2-5,11,14H,6-9H2,1H3.
What are the key properties of 3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine?
3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine has a molecular weight of 333.25 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-1-methylsulfonylpiperazine is sourced from PubChem (CID 84609624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).