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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Related Compounds

Morpholine, 1-((2,5-dimethylphenoxy)acetyl)-
CID 920934
N-(2-methyl-2-morpholin-4-ylpropyl)-2-(3-methylphenoxy)acetamide
CID 4792390
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 9110593
1-(4-Ethylsulfonylpiperazin-1-yl)-2-(4-phenylphenoxy)ethanone
CID 1151581
4-[(3-Methylphenoxy)acetyl]morpholine
CID 4478117
N-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 68868627
N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 68868975
2-Phenoxy-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 740702
2-(4-Methylphenoxy)-1-(4-methylpiperazin-1-yl)ethan-1-one
CID 880785
1-[4-(Benzylsulfonyl)piperazin-1-yl]-2-phenoxyethanone
CID 649895
2-(3,5-dimethylphenoxy)-N-[2-(morpholin-4-yl)ethyl]acetamide
CID 650107
2-(3,4-Dimethylphenoxy)-1-morpholin-4-ylethanone
CID 834348

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).