1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine

C12H16BrFN2O2S — CID 107650120

IUPAC1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine
SMILESCC1CNCC(C)N1S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H16BrFN2O2S/c1-8-6-15-7-9(2)16(8)19(17,18)10-3-4-11(13)12(14)5-10/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyUIDHZOJINSFVGN-UHFFFAOYSA-N
MW351.24 g/mol
LogP1.96
Rot. Bonds2

About 1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine

1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine (PubChem CID 107650120) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine
PubChem CID107650120
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine
SMILESCC1CNCC(C)N1S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H16BrFN2O2S/c1-8-6-15-7-9(2)16(8)19(17,18)10-3-4-11(13)12(14)5-10/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyUIDHZOJINSFVGN-UHFFFAOYSA-N
XLogP1.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine (CID 107650120) is 1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine is CC1CNCC(C)N1S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine?
The InChIKey is UIDHZOJINSFVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-8-6-15-7-9(2)16(8)19(17,18)10-3-4-11(13)12(14)5-10/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine?
1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine has a molecular weight of 351.24 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine is sourced from PubChem (CID 107650120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).