2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C19H20BrFN2O3S — CID 6736434

IUPAC2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCN(C(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H20BrFN2O3S/c1-14-2-7-17(21)13-18(14)27(25,26)23-10-8-22(9-11-23)19(24)12-15-3-5-16(20)6-4-15/h2-7,13H,8-12H2,1H3
InChIKeyHBEUBBAYMCKOJA-UHFFFAOYSA-N
MW455.35 g/mol
LogP2.97
Rot. Bonds4

About 2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 6736434) has the molecular formula C19H20BrFN2O3S and a molecular weight of 455.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID6736434
Molecular FormulaC19H20BrFN2O3S
Molecular Weight455.35 g/mol
Exact Mass454.04
IUPAC Name2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCN(C(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H20BrFN2O3S/c1-14-2-7-17(21)13-18(14)27(25,26)23-10-8-22(9-11-23)19(24)12-15-3-5-16(20)6-4-15/h2-7,13H,8-12H2,1H3
InChIKeyHBEUBBAYMCKOJA-UHFFFAOYSA-N
XLogP2.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 6736434) is 2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(F)cc1S(=O)(=O)N1CCN(C(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is HBEUBBAYMCKOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O3S/c1-14-2-7-17(21)13-18(14)27(25,26)23-10-8-22(9-11-23)19(24)12-15-3-5-16(20)6-4-15/h2-7,13H,8-12H2,1H3.
What are the key properties of 2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(4-bromophenyl)-1-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 455.35 g/mol, XLogP of 2.97, 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-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 6736434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).