1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione

C20H20BrFN2O4S — CID 26558603

IUPAC1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrFN2O4S/c21-16-6-4-15(5-7-16)19(25)8-9-20(26)23-10-12-24(13-11-23)29(27,28)18-3-1-2-17(22)14-18/h1-7,14H,8-13H2
InChIKeyWPJGSZHUWFQCBP-UHFFFAOYSA-N
MW483.36 g/mol
LogP3.08
Rot. Bonds6

About 1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione

1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (PubChem CID 26558603) has the molecular formula C20H20BrFN2O4S and a molecular weight of 483.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
PubChem CID26558603
Molecular FormulaC20H20BrFN2O4S
Molecular Weight483.36 g/mol
Exact Mass482.03
IUPAC Name1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrFN2O4S/c21-16-6-4-15(5-7-16)19(25)8-9-20(26)23-10-12-24(13-11-23)29(27,28)18-3-1-2-17(22)14-18/h1-7,14H,8-13H2
InChIKeyWPJGSZHUWFQCBP-UHFFFAOYSA-N
XLogP3.08
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 4820420
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429037
4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 17427990
2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33006593
2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
3-(3-fluorophenyl)-1-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110604614
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
2-(2,4-dichlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22831097
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 9369420
3,4-difluoro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24546937

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (CID 26558603) is 1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The InChIKey is WPJGSZHUWFQCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O4S/c21-16-6-4-15(5-7-16)19(25)8-9-20(26)23-10-12-24(13-11-23)29(27,28)18-3-1-2-17(22)14-18/h1-7,14H,8-13H2.
What are the key properties of 1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione has a molecular weight of 483.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 26558603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).