1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone

C17H26N2O4S — CID 110804747

IUPAC1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone
SMILESCCS(=O)(=O)N1CCN(C(=O)Cc2cc(C)c(C)cc2OC)CC1
InChIInChI=1S/C17H26N2O4S/c1-5-24(21,22)19-8-6-18(7-9-19)17(20)12-15-10-13(2)14(3)11-16(15)23-4/h10-11H,5-9,12H2,1-4H3
InChIKeyNCPZTYIAMUHHHN-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.35
Rot. Bonds5

About 1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone

1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone (PubChem CID 110804747) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone
PubChem CID110804747
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone
SMILESCCS(=O)(=O)N1CCN(C(=O)Cc2cc(C)c(C)cc2OC)CC1
InChIInChI=1S/C17H26N2O4S/c1-5-24(21,22)19-8-6-18(7-9-19)17(20)12-15-10-13(2)14(3)11-16(15)23-4/h10-11H,5-9,12H2,1-4H3
InChIKeyNCPZTYIAMUHHHN-UHFFFAOYSA-N
XLogP1.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809096
1-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]piperidin-4-one
CID 98019302
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110800533
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone
CID 110810167
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 110805013
4-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110812984
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110803874
2-(5-chloro-2-methoxyphenyl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110804904
1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone
CID 110768671
1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805906
1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817224
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone?
The IUPAC name of 1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone (CID 110804747) is 1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone is CCS(=O)(=O)N1CCN(C(=O)Cc2cc(C)c(C)cc2OC)CC1.
What is the InChIKey of 1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone?
The InChIKey is NCPZTYIAMUHHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-5-24(21,22)19-8-6-18(7-9-19)17(20)12-15-10-13(2)14(3)11-16(15)23-4/h10-11H,5-9,12H2,1-4H3.
What are the key properties of 1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone?
1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone has a molecular weight of 354.47 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone is sourced from PubChem (CID 110804747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).