1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone

C18H20N2O3S2 — CID 2640467

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H20N2O3S2/c21-18(15-24-16-7-3-1-4-8-16)19-11-13-20(14-12-19)25(22,23)17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKeyXUMFBMUTFHVMSB-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.31
Rot. Bonds5

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

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 2640467) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID2640467
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H20N2O3S2/c21-18(15-24-16-7-3-1-4-8-16)19-11-13-20(14-12-19)25(22,23)17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKeyXUMFBMUTFHVMSB-UHFFFAOYSA-N
XLogP2.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzenesulfonyl)-1-piperidin-1-ylethanone
CID 975540
1,4-Bis(phenylsulfonyl)tetrahydropyrazine-2,5-dione
CID 12037467
1,4-Bis(benzenesulfonyl)piperazin-2-one
CID 1214431
1-[4-(Benzenesulfonyl)-1-piperazinyl]-2-[(4-fluorophenyl)thio]ethanone
CID 2080448
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
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 4808770
1-[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7661857
3-[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 9087029
2-Benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16610169
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 18105480

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone (CID 2640467) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone is O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is XUMFBMUTFHVMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c21-18(15-24-16-7-3-1-4-8-16)19-11-13-20(14-12-19)25(22,23)17-9-5-2-6-10-17/h1-10H,11-15H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 376.50 g/mol, XLogP of 2.31, 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-phenylsulfanylethanone is sourced from PubChem (CID 2640467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).