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

C20H23BrN2O5S — CID 26559302

IUPAC1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1OC
InChIInChI=1S/C20H23BrN2O5S/c1-27-18-7-6-15(12-19(18)28-2)13-20(24)22-8-10-23(11-9-22)29(25,26)17-5-3-4-16(21)14-17/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyKUGPFGFSHDSZPO-UHFFFAOYSA-N
MW483.38 g/mol
LogP2.54
Rot. Bonds6

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

1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 26559302) has the molecular formula C20H23BrN2O5S and a molecular weight of 483.38 g/mol. Its IUPAC name is 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID26559302
Molecular FormulaC20H23BrN2O5S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Name1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1OC
InChIInChI=1S/C20H23BrN2O5S/c1-27-18-7-6-15(12-19(18)28-2)13-20(24)22-8-10-23(11-9-22)29(25,26)17-5-3-4-16(21)14-17/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyKUGPFGFSHDSZPO-UHFFFAOYSA-N
XLogP2.54
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 26559279
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 38565278
2-(3,4-dimethoxyphenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7750532
2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 34235023
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24635421
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 42569077
4-(3-bromophenyl)sulfonyl-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 27868289
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 26559302) is 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1OC.
What is the InChIKey of 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is KUGPFGFSHDSZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5S/c1-27-18-7-6-15(12-19(18)28-2)13-20(24)22-8-10-23(11-9-22)29(25,26)17-5-3-4-16(21)14-17/h3-7,12,14H,8-11,13H2,1-2H3.
What are the key properties of 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 483.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 26559302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).