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

C19H22BrFN2O2S — CID 1184063

IUPAC1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1Br
InChIInChI=1S/C19H22BrFN2O2S/c1-13-12-14(2)19(15(3)18(13)20)26(24,25)23-10-8-22(9-11-23)17-6-4-16(21)5-7-17/h4-7,12H,8-11H2,1-3H3
InChIKeyPYZJFFHQCPLHKV-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.02
Rot. Bonds3

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

1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (PubChem CID 1184063) has the molecular formula C19H22BrFN2O2S and a molecular weight of 441.37 g/mol. Its IUPAC name is 1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
PubChem CID1184063
Molecular FormulaC19H22BrFN2O2S
Molecular Weight441.37 g/mol
Exact Mass440.06
IUPAC Name1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1Br
InChIInChI=1S/C19H22BrFN2O2S/c1-13-12-14(2)19(15(3)18(13)20)26(24,25)23-10-8-22(9-11-23)17-6-4-16(21)5-7-17/h4-7,12H,8-11H2,1-3H3
InChIKeyPYZJFFHQCPLHKV-UHFFFAOYSA-N
XLogP4.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-2,4,6-trimethylphenyl)sulfonylmorpholine
CID 7731309
1-(4-bromo-2,5-dimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184061
1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane
CID 91670160
1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazine
CID 53075855
1-(4-methoxyphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 1288689
1-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 2995650
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 6464219
1-(5-bromothiophen-2-yl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 2018945
1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1294502
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
1-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 648905
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184062

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (CID 1184063) is 1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine is Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1Br.
What is the InChIKey of 1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The InChIKey is PYZJFFHQCPLHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2O2S/c1-13-12-14(2)19(15(3)18(13)20)26(24,25)23-10-8-22(9-11-23)17-6-4-16(21)5-7-17/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine has a molecular weight of 441.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 1184063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).