1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine

C17H19BrFN3O2S — CID 133312112

IUPAC1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine
SMILESO=S(=O)(CCN1CCN(c2cccc(F)n2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrFN3O2S/c18-14-4-6-15(7-5-14)25(23,24)13-12-21-8-10-22(11-9-21)17-3-1-2-16(19)20-17/h1-7H,8-13H2
InChIKeyFDLLQLBLHBBRKX-UHFFFAOYSA-N
MW428.33 g/mol
LogP2.58
Rot. Bonds5

About 1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine

1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine (PubChem CID 133312112) has the molecular formula C17H19BrFN3O2S and a molecular weight of 428.33 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine
PubChem CID133312112
Molecular FormulaC17H19BrFN3O2S
Molecular Weight428.33 g/mol
Exact Mass427.04
IUPAC Name1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine
SMILESO=S(=O)(CCN1CCN(c2cccc(F)n2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrFN3O2S/c18-14-4-6-15(7-5-14)25(23,24)13-12-21-8-10-22(11-9-21)17-3-1-2-16(19)20-17/h1-7H,8-13H2
InChIKeyFDLLQLBLHBBRKX-UHFFFAOYSA-N
XLogP2.58
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine?
The IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine (CID 133312112) is 1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine is O=S(=O)(CCN1CCN(c2cccc(F)n2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine?
The InChIKey is FDLLQLBLHBBRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O2S/c18-14-4-6-15(7-5-14)25(23,24)13-12-21-8-10-22(11-9-21)17-3-1-2-16(19)20-17/h1-7H,8-13H2.
What are the key properties of 1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine?
1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine has a molecular weight of 428.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfonylethyl]-4-(6-fluoro-2-pyridinyl)piperazine is sourced from PubChem (CID 133312112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).