2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone

C20H23BrN2O4S — CID 3243263

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H23BrN2O4S/c1-2-27-18-7-3-16(4-8-18)20(24)15-22-11-13-23(14-12-22)28(25,26)19-9-5-17(21)6-10-19/h3-10H,2,11-15H2,1H3
InChIKeyQXMQXKCZMWBIFK-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.04
Rot. Bonds7

About 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone (PubChem CID 3243263) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone
PubChem CID3243263
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H23BrN2O4S/c1-2-27-18-7-3-16(4-8-18)20(24)15-22-11-13-23(14-12-22)28(25,26)19-9-5-17(21)6-10-19/h3-10H,2,11-15H2,1H3
InChIKeyQXMQXKCZMWBIFK-UHFFFAOYSA-N
XLogP3.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone (CID 3243263) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone is CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone?
The InChIKey is QXMQXKCZMWBIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-2-27-18-7-3-16(4-8-18)20(24)15-22-11-13-23(14-12-22)28(25,26)19-9-5-17(21)6-10-19/h3-10H,2,11-15H2,1H3.
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone has a molecular weight of 467.39 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 3243263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).