1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone

C18H19FN2O3S2 — CID 2080448

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H19FN2O3S2/c19-15-6-8-16(9-7-15)25-14-18(22)20-10-12-21(13-11-20)26(23,24)17-4-2-1-3-5-17/h1-9H,10-14H2
InChIKeyMOAJUWCZSDEERL-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.45
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone (PubChem CID 2080448) has the molecular formula C18H19FN2O3S2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
PubChem CID2080448
Molecular FormulaC18H19FN2O3S2
Molecular Weight394.49 g/mol
Exact Mass394.08
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H19FN2O3S2/c19-15-6-8-16(9-7-15)25-14-18(22)20-10-12-21(13-11-20)26(23,24)17-4-2-1-3-5-17/h1-9H,10-14H2
InChIKeyMOAJUWCZSDEERL-UHFFFAOYSA-N
XLogP2.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-Bis(phenylsulfonyl)tetrahydropyrazine-2,5-dione
CID 12037467
1,4-Bis(benzenesulfonyl)piperazin-2-one
CID 1214431
2-{2-Oxo-2-[4-(phenylsulfonyl)piperazinyl]ethylthio}acetic acid
CID 2458793
2-(4-Fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2629186
2-Phenylsulfanyl-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2713014
2-Benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16610169
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 18105480
1,4-Bis[(4-fluorophenyl)sulfonyl]piperazine-2,5-dione
CID 145975098
4-fluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 895452
1-(4-Methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 2971495
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 3282410
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 3695997

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone (CID 2080448) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone is O=C(CSc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The InChIKey is MOAJUWCZSDEERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S2/c19-15-6-8-16(9-7-15)25-14-18(22)20-10-12-21(13-11-20)26(23,24)17-4-2-1-3-5-17/h1-9H,10-14H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone has a molecular weight of 394.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 2080448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).