1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one

C17H18F2N2O3S2 — CID 9371028

IUPAC1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H18F2N2O3S2/c18-14-2-3-15(19)16(11-14)26(23,24)21-8-6-20(7-9-21)17(22)4-1-13-5-10-25-12-13/h2-3,5,10-12H,1,4,6-9H2
InChIKeyYITUBNPSBJIIHE-UHFFFAOYSA-N
MW400.47 g/mol
LogP2.49
Rot. Bonds5

About 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one

1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 9371028) has the molecular formula C17H18F2N2O3S2 and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID9371028
Molecular FormulaC17H18F2N2O3S2
Molecular Weight400.47 g/mol
Exact Mass400.07
IUPAC Name1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H18F2N2O3S2/c18-14-2-3-15(19)16(11-14)26(23,24)21-8-6-20(7-9-21)17(22)4-1-13-5-10-25-12-13/h2-3,5,10-12H,1,4,6-9H2
InChIKeyYITUBNPSBJIIHE-UHFFFAOYSA-N
XLogP2.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9371091
(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 97353958
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 4820511
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 55607255
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 31561374
N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 26418691
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817392
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 25497115
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 55997998
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11939718
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 41275096
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817241

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 9371028) is 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one is O=C(CCc1ccsc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is YITUBNPSBJIIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3S2/c18-14-2-3-15(19)16(11-14)26(23,24)21-8-6-20(7-9-21)17(22)4-1-13-5-10-25-12-13/h2-3,5,10-12H,1,4,6-9H2.
What are the key properties of 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 400.47 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 9371028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).