1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine

C12H16BrFN2O2S — CID 30270179

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C12H16BrFN2O2S/c1-19(17,18)16-6-4-15(5-7-16)9-10-2-3-11(14)8-12(10)13/h2-3,8H,4-7,9H2,1H3
InChIKeyNWRZDSQXIHAROM-UHFFFAOYSA-N
MW351.24 g/mol
LogP1.67
Rot. Bonds3

About 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine

1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine (PubChem CID 30270179) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine
PubChem CID30270179
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C12H16BrFN2O2S/c1-19(17,18)16-6-4-15(5-7-16)9-10-2-3-11(14)8-12(10)13/h2-3,8H,4-7,9H2,1H3
InChIKeyNWRZDSQXIHAROM-UHFFFAOYSA-N
XLogP1.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine (CID 30270179) is 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine?
The InChIKey is NWRZDSQXIHAROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-19(17,18)16-6-4-15(5-7-16)9-10-2-3-11(14)8-12(10)13/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine?
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine has a molecular weight of 351.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 30270179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).