1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone

C18H19BrN2O4S — CID 4207023

IUPAC1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BrN2O4S/c19-15-6-8-17(9-7-15)26(23,24)21-12-10-20(11-13-21)18(22)14-25-16-4-2-1-3-5-16/h1-9H,10-14H2
InChIKeyAAYXDYDDZQAOSA-UHFFFAOYSA-N
MW439.33 g/mol
LogP2.36
Rot. Bonds5

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

1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone (PubChem CID 4207023) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone
PubChem CID4207023
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H19BrN2O4S/c19-15-6-8-17(9-7-15)26(23,24)21-12-10-20(11-13-21)18(22)14-25-16-4-2-1-3-5-16/h1-9H,10-14H2
InChIKeyAAYXDYDDZQAOSA-UHFFFAOYSA-N
XLogP2.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone (CID 4207023) is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone?
The InChIKey is AAYXDYDDZQAOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c19-15-6-8-17(9-7-15)26(23,24)21-12-10-20(11-13-21)18(22)14-25-16-4-2-1-3-5-16/h1-9H,10-14H2.
What are the key properties of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone?
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone has a molecular weight of 439.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 4207023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).