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

C19H16BrCl2F3N2O3S — CID 24944637

IUPAC2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1Br)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C19H16BrCl2F3N2O3S/c20-17-8-13(19(23,24)25)2-1-12(17)7-18(28)26-3-5-27(6-4-26)31(29,30)16-10-14(21)9-15(22)11-16/h1-2,8-11H,3-7H2
InChIKeyDHOLTYRJRLEWNI-UHFFFAOYSA-N
MW560.22 g/mol
LogP4.85
Rot. Bonds4

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

2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 24944637) has the molecular formula C19H16BrCl2F3N2O3S and a molecular weight of 560.22 g/mol. Its IUPAC name is 2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID24944637
Molecular FormulaC19H16BrCl2F3N2O3S
Molecular Weight560.22 g/mol
Exact Mass557.94
IUPAC Name2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1Br)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C19H16BrCl2F3N2O3S/c20-17-8-13(19(23,24)25)2-1-12(17)7-18(28)26-3-5-27(6-4-26)31(29,30)16-10-14(21)9-15(22)11-16/h1-2,8-11H,3-7H2
InChIKeyDHOLTYRJRLEWNI-UHFFFAOYSA-N
XLogP4.85
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.22
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 24945479
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-3-(4-(trifluoromethyl)phenyl)propan-1-one
CID 24945636
1-(4-Trifluoromethylphenylacetyl)-4-(3-bromo-5-trifluoromethylphenylsulfonyl)piperazine
CID 42625463
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)propan-1-one
CID 24945315
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-phenylethanone
CID 24945317
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-(2-(trifluoromethyl)phenyl)ethanone
CID 24945637
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-(3-(trifluoromethyl)phenyl)ethanone
CID 24945796
1-[4-(3,5-Dichlorophenyl)sulfonylpiperazin-1-yl]-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethanone
CID 24944562
1-[4-(3,5-Dichlorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 24945481
1-[4-(3,5-Dichlorophenyl)sulfonyl-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 24945717
1-[4-(3,5-Dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 24945795
1-[4-(3,5-Dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 68979934

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 24944637) is 2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1Br)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is DHOLTYRJRLEWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrCl2F3N2O3S/c20-17-8-13(19(23,24)25)2-1-12(17)7-18(28)26-3-5-27(6-4-26)31(29,30)16-10-14(21)9-15(22)11-16/h1-2,8-11H,3-7H2.
What are the key properties of 2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 560.22 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(trifluoromethyl)phenyl]-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 24944637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).