1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one

C20H23BrN2O4S — CID 4815524

IUPAC1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H23BrN2O4S/c1-27-18-7-2-16(3-8-18)4-11-20(24)22-12-14-23(15-13-22)28(25,26)19-9-5-17(21)6-10-19/h2-3,5-10H,4,11-15H2,1H3
InChIKeyOZORNBCCARVXNC-UHFFFAOYSA-N
MW467.39 g/mol
LogP2.92
Rot. Bonds6

About 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 4815524) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID4815524
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H23BrN2O4S/c1-27-18-7-2-16(3-8-18)4-11-20(24)22-12-14-23(15-13-22)28(25,26)19-9-5-17(21)6-10-19/h2-3,5-10H,4,11-15H2,1H3
InChIKeyOZORNBCCARVXNC-UHFFFAOYSA-N
XLogP2.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 55918908
3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593413
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9496484
3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 2713016
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 78904620
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 26204875
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 7899574
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 26559279
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 26927791

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 4815524) is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is OZORNBCCARVXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-27-18-7-2-16(3-8-18)4-11-20(24)22-12-14-23(15-13-22)28(25,26)19-9-5-17(21)6-10-19/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 467.39 g/mol, XLogP of 2.92, 6 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]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 4815524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).