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

C19H22N2O3S2 — CID 2970745

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone
SMILESCS(=O)(=O)N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C19H22N2O3S2/c1-26(23,24)21-14-12-20(13-15-21)19(22)18(16-8-4-2-5-9-16)25-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
InChIKeyCDFRHBUZRFYXTO-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.62
Rot. Bonds5

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

1-(4-methylsulfonylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone (PubChem CID 2970745) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone
PubChem CID2970745
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone
SMILESCS(=O)(=O)N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C19H22N2O3S2/c1-26(23,24)21-14-12-20(13-15-21)19(22)18(16-8-4-2-5-9-16)25-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
InChIKeyCDFRHBUZRFYXTO-UHFFFAOYSA-N
XLogP2.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.62
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-phenyl-2-phenylsulfanylethanone?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone (CID 2970745) is 1-(4-methylsulfonylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone is CS(=O)(=O)N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone?
The InChIKey is CDFRHBUZRFYXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-26(23,24)21-14-12-20(13-15-21)19(22)18(16-8-4-2-5-9-16)25-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone?
1-(4-methylsulfonylpiperazin-1-yl)-2-phenyl-2-phenylsulfanylethanone has a molecular weight of 390.53 g/mol, XLogP of 2.62, 5 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-phenyl-2-phenylsulfanylethanone is sourced from PubChem (CID 2970745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).