1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone

C13H18N2O3S2 — CID 2971495

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CSc2ccccc2)CC1
InChIInChI=1S/C13H18N2O3S2/c1-20(17,18)15-9-7-14(8-10-15)13(16)11-19-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyYRUFAZBPGNSSLC-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.88
Rot. Bonds4

About 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone

1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone (PubChem CID 2971495) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone
PubChem CID2971495
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CSc2ccccc2)CC1
InChIInChI=1S/C13H18N2O3S2/c1-20(17,18)15-9-7-14(8-10-15)13(16)11-19-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyYRUFAZBPGNSSLC-UHFFFAOYSA-N
XLogP0.88
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone (CID 2971495) is 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone is CS(=O)(=O)N1CCN(C(=O)CSc2ccccc2)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone?
The InChIKey is YRUFAZBPGNSSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-20(17,18)15-9-7-14(8-10-15)13(16)11-19-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone?
1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone has a molecular weight of 314.43 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone is sourced from PubChem (CID 2971495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).