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

C20H23BrN2O3S — CID 3676047

IUPAC2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1C
InChIInChI=1S/C20H23BrN2O3S/c1-15-3-8-19(13-16(15)2)27(25,26)23-11-9-22(10-12-23)20(24)14-17-4-6-18(21)7-5-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyATGXGZLAYFEHRH-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.14
Rot. Bonds4

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

2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 3676047) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID3676047
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1C
InChIInChI=1S/C20H23BrN2O3S/c1-15-3-8-19(13-16(15)2)27(25,26)23-11-9-22(10-12-23)20(24)14-17-4-6-18(21)7-5-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyATGXGZLAYFEHRH-UHFFFAOYSA-N
XLogP3.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422556
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27020026
(5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26872183
(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674866
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 26559279
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
2-(4-bromophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 26868722
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 9202268
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 26559302

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 3676047) is 2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1C.
What is the InChIKey of 2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is ATGXGZLAYFEHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-15-3-8-19(13-16(15)2)27(25,26)23-11-9-22(10-12-23)20(24)14-17-4-6-18(21)7-5-17/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 451.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 3676047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).