[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone

C21H26N2O4S — CID 56533667

IUPAC[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2ccccc2COc2ccccc2)CC1
InChIInChI=1S/C21H26N2O4S/c1-28(25,26)16-15-22-11-13-23(14-12-22)21(24)20-10-6-5-7-18(20)17-27-19-8-3-2-4-9-19/h2-10H,11-17H2,1H3
InChIKeyYZNBKMNMPNMUNU-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.07
Rot. Bonds7

About [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone

[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone (PubChem CID 56533667) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
PubChem CID56533667
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2ccccc2COc2ccccc2)CC1
InChIInChI=1S/C21H26N2O4S/c1-28(25,26)16-15-22-11-13-23(14-12-22)21(24)20-10-6-5-7-18(20)17-27-19-8-3-2-4-9-19/h2-10H,11-17H2,1H3
InChIKeyYZNBKMNMPNMUNU-UHFFFAOYSA-N
XLogP2.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(phenoxymethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 78774462
(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753470
cyclopropyl-[4-[2-(phenoxymethyl)benzoyl]piperazin-1-yl]methanone
CID 17411575
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 26766046
1-(2-methylsulfonylethyl)-4-(2-phenoxyethyl)piperazine
CID 78792856
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
CID 56533625
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 55526800
4-hydroxy-1-[2-(phenoxymethyl)benzoyl]piperidine-4-carboxylic acid
CID 119251922
[4-(methylaminomethyl)piperidin-1-yl]-[2-(phenoxymethyl)phenyl]methanone;hydrochloride
CID 119544892
[2-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 56571912
(2-aminophenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 119946208
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 72903607

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone?
The IUPAC name of [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone (CID 56533667) is [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone?
The canonical SMILES for [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone is CS(=O)(=O)CCN1CCN(C(=O)c2ccccc2COc2ccccc2)CC1.
What is the InChIKey of [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone?
The InChIKey is YZNBKMNMPNMUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-28(25,26)16-15-22-11-13-23(14-12-22)21(24)20-10-6-5-7-18(20)17-27-19-8-3-2-4-9-19/h2-10H,11-17H2,1H3.
What are the key properties of [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone?
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone has a molecular weight of 402.52 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone is sourced from PubChem (CID 56533667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).