1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine

C17H18BrFN2O2S — CID 2279886

IUPAC1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18BrFN2O2S/c1-13-2-3-14(18)12-17(13)24(22,23)21-10-8-20(9-11-21)16-6-4-15(19)5-7-16/h2-7,12H,8-11H2,1H3
InChIKeyOSFCCGAZMGFGNN-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.41
Rot. Bonds3

About 1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine

1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (PubChem CID 2279886) has the molecular formula C17H18BrFN2O2S and a molecular weight of 413.31 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
PubChem CID2279886
Molecular FormulaC17H18BrFN2O2S
Molecular Weight413.31 g/mol
Exact Mass412.03
IUPAC Name1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18BrFN2O2S/c1-13-2-3-14(18)12-17(13)24(22,23)21-10-8-20(9-11-21)16-6-4-15(19)5-7-16/h2-7,12H,8-11H2,1H3
InChIKeyOSFCCGAZMGFGNN-UHFFFAOYSA-N
XLogP3.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (CID 2279886) is 1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine is Cc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The InChIKey is OSFCCGAZMGFGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O2S/c1-13-2-3-14(18)12-17(13)24(22,23)21-10-8-20(9-11-21)16-6-4-15(19)5-7-16/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine has a molecular weight of 413.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 2279886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).