1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine

C16H26N2O3S — CID 122133686

IUPAC1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine
SMILESCOc1cccc(C(C)N2CCN(CCS(C)(=O)=O)CC2)c1
InChIInChI=1S/C16H26N2O3S/c1-14(15-5-4-6-16(13-15)21-2)18-9-7-17(8-10-18)11-12-22(3,19)20/h4-6,13-14H,7-12H2,1-3H3
InChIKeyDYUBEHUQVVPEHG-UHFFFAOYSA-N
MW326.46 g/mol
LogP1.42
Rot. Bonds6

About 1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine

1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine (PubChem CID 122133686) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine.

Molecular Properties

Compound Name1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine
PubChem CID122133686
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine
SMILESCOc1cccc(C(C)N2CCN(CCS(C)(=O)=O)CC2)c1
InChIInChI=1S/C16H26N2O3S/c1-14(15-5-4-6-16(13-15)21-2)18-9-7-17(8-10-18)11-12-22(3,19)20/h4-6,13-14H,7-12H2,1-3H3
InChIKeyDYUBEHUQVVPEHG-UHFFFAOYSA-N
XLogP1.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine
CID 124606516
3-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982661
1-[1-(3-methoxyphenyl)ethyl]-4-[2-(1-methylpyrazol-4-yl)ethyl]piperazine
CID 122142087
1-(benzenesulfonyl)-4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine
CID 95760565
1-[1-(4-chlorophenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine
CID 71991602
(2R)-2-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119877596
1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704346
1-[4-(difluoromethylsulfonyl)phenyl]-4-[1-(3-methoxyphenyl)ethyl]piperazine
CID 133299610
3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119877620
4-[[4-[(1R)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 124885455
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657976
(3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119877606

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine?
The IUPAC name of 1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine (CID 122133686) is 1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine.
What is the SMILES notation for 1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine?
The canonical SMILES for 1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine is COc1cccc(C(C)N2CCN(CCS(C)(=O)=O)CC2)c1.
What is the InChIKey of 1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine?
The InChIKey is DYUBEHUQVVPEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-14(15-5-4-6-16(13-15)21-2)18-9-7-17(8-10-18)11-12-22(3,19)20/h4-6,13-14H,7-12H2,1-3H3.
What are the key properties of 1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine?
1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine has a molecular weight of 326.46 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine is sourced from PubChem (CID 122133686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).