1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone

C21H26N2O3S — CID 95753443

IUPAC1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S/c1-27(25,26)17-16-22-12-14-23(15-13-22)21(24)20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3
InChIKeyHYHVTAHEEFQJAJ-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.01
Rot. Bonds6

About 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone

1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone (PubChem CID 95753443) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone
PubChem CID95753443
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S/c1-27(25,26)17-16-22-12-14-23(15-13-22)21(24)20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3
InChIKeyHYHVTAHEEFQJAJ-UHFFFAOYSA-N
XLogP2.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone (CID 95753443) is 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone is CS(=O)(=O)CCN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone?
The InChIKey is HYHVTAHEEFQJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-27(25,26)17-16-22-12-14-23(15-13-22)21(24)20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3.
What are the key properties of 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone?
1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone has a molecular weight of 386.52 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 95753443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).