[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone

C14H20N2O4S — CID 43393803

IUPAC[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-21(19,20)13-4-2-12(3-5-13)14(18)16-8-6-15(7-9-16)10-11-17/h2-5,17H,6-11H2,1H3
InChIKeyHLXCFQIPJUMTNY-UHFFFAOYSA-N
MW312.39 g/mol
LogP-0.16
Rot. Bonds4

About [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone

[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 43393803) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID43393803
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-21(19,20)13-4-2-12(3-5-13)14(18)16-8-6-15(7-9-16)10-11-17/h2-5,17H,6-11H2,1H3
InChIKeyHLXCFQIPJUMTNY-UHFFFAOYSA-N
XLogP-0.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile
CID 62646440
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 43415619
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone chloride
CID 53312695
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686
4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
CID 110764797
N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 55641955
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403609
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 79029045

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone (CID 43393803) is [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCN(CCO)CC2)cc1.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is HLXCFQIPJUMTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-21(19,20)13-4-2-12(3-5-13)14(18)16-8-6-15(7-9-16)10-11-17/h2-5,17H,6-11H2,1H3.
What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone?
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 312.39 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 43393803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).