1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one

C19H19F3N2O5S2 — CID 55811284

IUPAC1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19F3N2O5S2/c1-13(30(26,27)15-4-2-14(20)3-5-15)19(25)23-8-10-24(11-9-23)31(28,29)16-6-7-17(21)18(22)12-16/h2-7,12-13H,8-11H2,1H3
InChIKeyNHLVOQQJBHWOMP-UHFFFAOYSA-N
MW476.50 g/mol
LogP1.80
Rot. Bonds5

About 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one

1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one (PubChem CID 55811284) has the molecular formula C19H19F3N2O5S2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
PubChem CID55811284
Molecular FormulaC19H19F3N2O5S2
Molecular Weight476.50 g/mol
Exact Mass476.07
IUPAC Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19F3N2O5S2/c1-13(30(26,27)15-4-2-14(20)3-5-15)19(25)23-8-10-24(11-9-23)31(28,29)16-6-7-17(21)18(22)12-16/h2-7,12-13H,8-11H2,1H3
InChIKeyNHLVOQQJBHWOMP-UHFFFAOYSA-N
XLogP1.80
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
CID 55818342
(2,5-difluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30485284
2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55341656
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 26869912
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834597
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 16677482
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one (CID 55811284) is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one is CC(C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one?
The InChIKey is NHLVOQQJBHWOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S2/c1-13(30(26,27)15-4-2-14(20)3-5-15)19(25)23-8-10-24(11-9-23)31(28,29)16-6-7-17(21)18(22)12-16/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one?
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one has a molecular weight of 476.50 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one is sourced from PubChem (CID 55811284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).