1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine

C16H16BrFN2O2S — CID 3722997

IUPAC1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESO=S(=O)(c1cccc(Br)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H16BrFN2O2S/c17-13-2-1-3-16(12-13)23(21,22)20-10-8-19(9-11-20)15-6-4-14(18)5-7-15/h1-7,12H,8-11H2
InChIKeyARMQXIRTHQEHEM-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.10
Rot. Bonds3

About 1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine

1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine (PubChem CID 3722997) has the molecular formula C16H16BrFN2O2S and a molecular weight of 399.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine
PubChem CID3722997
Molecular FormulaC16H16BrFN2O2S
Molecular Weight399.29 g/mol
Exact Mass398.01
IUPAC Name1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESO=S(=O)(c1cccc(Br)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H16BrFN2O2S/c17-13-2-1-3-16(12-13)23(21,22)20-10-8-19(9-11-20)15-6-4-14(18)5-7-15/h1-7,12H,8-11H2
InChIKeyARMQXIRTHQEHEM-UHFFFAOYSA-N
XLogP3.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine (CID 3722997) is 1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine is O=S(=O)(c1cccc(Br)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The InChIKey is ARMQXIRTHQEHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O2S/c17-13-2-1-3-16(12-13)23(21,22)20-10-8-19(9-11-20)15-6-4-14(18)5-7-15/h1-7,12H,8-11H2.
What are the key properties of 1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine has a molecular weight of 399.29 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 3722997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).