2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one

C14H20N2O4S — CID 133452004

IUPAC2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
SMILESCC(O)C(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C14H20N2O4S/c1-11(17)14(18)16-9-7-15(8-10-16)12-3-5-13(6-4-12)21(2,19)20/h3-6,11,17H,7-10H2,1-2H3
InChIKeySZADAUKWDLSXBL-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.12
Rot. Bonds3

About 2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one

2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 133452004) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
PubChem CID133452004
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
SMILESCC(O)C(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C14H20N2O4S/c1-11(17)14(18)16-9-7-15(8-10-16)12-3-5-13(6-4-12)21(2,19)20/h3-6,11,17H,7-10H2,1-2H3
InChIKeySZADAUKWDLSXBL-UHFFFAOYSA-N
XLogP0.12
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
CID 55818342
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 136518800
(1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 172901753
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
CID 142680659
1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451865
1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 936774
2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 54868636
(E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
CID 6083293
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107022223
2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 15786018

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one (CID 133452004) is 2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one is CC(O)C(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is SZADAUKWDLSXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-11(17)14(18)16-9-7-15(8-10-16)12-3-5-13(6-4-12)21(2,19)20/h3-6,11,17H,7-10H2,1-2H3.
What are the key properties of 2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one?
2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 312.39 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 133452004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).