1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C20H17BrF6N2O3S — CID 42625463

IUPAC1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H17BrF6N2O3S/c21-16-10-15(20(25,26)27)11-17(12-16)33(31,32)29-7-5-28(6-8-29)18(30)9-13-1-3-14(4-2-13)19(22,23)24/h1-4,10-12H,5-9H2
InChIKeyLDORSZCZJLCJQE-UHFFFAOYSA-N
MW559.33 g/mol
LogP4.56
Rot. Bonds4

About 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 42625463) has the molecular formula C20H17BrF6N2O3S and a molecular weight of 559.33 g/mol. Its IUPAC name is 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID42625463
Molecular FormulaC20H17BrF6N2O3S
Molecular Weight559.33 g/mol
Exact Mass558.00
IUPAC Name1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H17BrF6N2O3S/c21-16-10-15(20(25,26)27)11-17(12-16)33(31,32)29-7-5-28(6-8-29)18(30)9-13-1-3-14(4-2-13)19(22,23)24/h1-4,10-12H,5-9H2
InChIKeyLDORSZCZJLCJQE-UHFFFAOYSA-N
XLogP4.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.33
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-(3-Cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 24744027
1-(4-(3,5-Bis(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 42625791
1-[4-(4-Bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 16312853
1-[4-(4-Bromobenzenesulfonyl)piperazin-1-YL]-2-phenylethan-1-one
CID 6624545
2-(4-Bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 6736434
2-[2-Bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 24944637
1-[4-[3,5-Bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 24944639
1-[4-[3,5-Bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 24944641
1-(4-Trifluoromethylphenylacetyl)-4-(3-cyano-5-trifluoromethylphenylsulfonyl)piperazine
CID 24945233
1-(4-Trifluoromethylphenylacetyl)-4-(3-ethenyl-5-trifluoromethylphenylsulfonyl)piperazine
CID 24945234
1-{[3-Bromo-5-(trifluoromethyl)phenyl]sulfonyl}-4-({2-[4-(trifluoromethyl)phenyl]cyclopropyl}-carbonyl)piperazine
CID 57896616
2-(4-Methylphenyl)-1-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 68023377

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 42625463) is 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LDORSZCZJLCJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF6N2O3S/c21-16-10-15(20(25,26)27)11-17(12-16)33(31,32)29-7-5-28(6-8-29)18(30)9-13-1-3-14(4-2-13)19(22,23)24/h1-4,10-12H,5-9H2.
What are the key properties of 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 559.33 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 42625463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).