2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C14H20N2O4S — CID 750515

IUPAC2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C14H20N2O4S/c1-12-4-3-5-13(10-12)20-11-14(17)15-6-8-16(9-7-15)21(2,18)19/h3-5,10H,6-9,11H2,1-2H3
InChIKeyZNFYHUMSCRXHLC-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.48
Rot. Bonds4

About 2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 750515) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID750515
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C14H20N2O4S/c1-12-4-3-5-13(10-12)20-11-14(17)15-6-8-16(9-7-15)21(2,18)19/h3-5,10H,6-9,11H2,1-2H3
InChIKeyZNFYHUMSCRXHLC-UHFFFAOYSA-N
XLogP0.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 750515) is 2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is Cc1cccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is ZNFYHUMSCRXHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-12-4-3-5-13(10-12)20-11-14(17)15-6-8-16(9-7-15)21(2,18)19/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 312.39 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 750515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).