1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone

C19H21BrN2O4S — CID 26559279

IUPAC1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C19H21BrN2O4S/c1-26-17-7-5-15(6-8-17)13-19(23)21-9-11-22(12-10-21)27(24,25)18-4-2-3-16(20)14-18/h2-8,14H,9-13H2,1H3
InChIKeyHQJIYHBDMCABGH-UHFFFAOYSA-N
MW453.36 g/mol
LogP2.53
Rot. Bonds5

About 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 26559279) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID26559279
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C19H21BrN2O4S/c1-26-17-7-5-15(6-8-17)13-19(23)21-9-11-22(12-10-21)27(24,25)18-4-2-3-16(20)14-18/h2-8,14H,9-13H2,1H3
InChIKeyHQJIYHBDMCABGH-UHFFFAOYSA-N
XLogP2.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 26559302
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 7899574
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24635421
2-(4-methoxyphenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24686573
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047
1-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110346697
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 32691258
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8760904

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 26559279) is 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is HQJIYHBDMCABGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-26-17-7-5-15(6-8-17)13-19(23)21-9-11-22(12-10-21)27(24,25)18-4-2-3-16(20)14-18/h2-8,14H,9-13H2,1H3.
What are the key properties of 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 453.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 26559279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).