1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone

C19H20BrFN2O3S — CID 16593876

IUPAC1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Br)CC2)cc1
InChIInChI=1S/C19H20BrFN2O3S/c1-14(24)15-3-6-18(7-4-15)27(25,26)23-10-8-22(9-11-23)13-16-2-5-17(21)12-19(16)20/h2-7,12H,8-11,13H2,1H3
InChIKeyDHHKNAFJQYCJPO-UHFFFAOYSA-N
MW455.35 g/mol
LogP3.30
Rot. Bonds5

About 1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 16593876) has the molecular formula C19H20BrFN2O3S and a molecular weight of 455.35 g/mol. Its IUPAC name is 1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID16593876
Molecular FormulaC19H20BrFN2O3S
Molecular Weight455.35 g/mol
Exact Mass454.04
IUPAC Name1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Br)CC2)cc1
InChIInChI=1S/C19H20BrFN2O3S/c1-14(24)15-3-6-18(7-4-15)27(25,26)23-10-8-22(9-11-23)13-16-2-5-17(21)12-19(16)20/h2-7,12H,8-11,13H2,1H3
InChIKeyDHHKNAFJQYCJPO-UHFFFAOYSA-N
XLogP3.30
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 31380445
1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine
CID 52675587
1-[4-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 110412144
1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone
CID 8742968
1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
CID 22204929
3-[[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55634478
[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 18135238
1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 22204940
5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol
CID 27073706
N-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902107
1-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366812

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 16593876) is 1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Br)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is DHHKNAFJQYCJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O3S/c1-14(24)15-3-6-18(7-4-15)27(25,26)23-10-8-22(9-11-23)13-16-2-5-17(21)12-19(16)20/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 455.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 16593876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).