(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone

C13H18N2O4S — CID 108570193

IUPAC(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cccc(O)c2)CC1
InChIInChI=1S/C13H18N2O4S/c1-2-20(18,19)15-8-6-14(7-9-15)13(17)11-4-3-5-12(16)10-11/h3-5,10,16H,2,6-9H2,1H3
InChIKeyTXRAILQVGIHOFV-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.50
Rot. Bonds3

About (4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone

(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone (PubChem CID 108570193) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
PubChem CID108570193
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cccc(O)c2)CC1
InChIInChI=1S/C13H18N2O4S/c1-2-20(18,19)15-8-6-14(7-9-15)13(17)11-4-3-5-12(16)10-11/h3-5,10,16H,2,6-9H2,1H3
InChIKeyTXRAILQVGIHOFV-UHFFFAOYSA-N
XLogP0.50
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 52859810
(4-butan-2-ylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 55116787
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351
3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
CID 110818216
(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252110
3-azabicyclo[3.1.0]hexan-3-yl-(3-hydroxyphenyl)methanone
CID 84582108
(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798366
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645
(4-hydroxy-4-methylpiperidin-1-yl)-(3-hydroxyphenyl)methanone
CID 81097779
[4-[(dimethylamino)methyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 54986051
1-[4-(3-hydroxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 108534759
[4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone
CID 83093371

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone?
The IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone (CID 108570193) is (4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone.
What is the SMILES notation for (4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone?
The canonical SMILES for (4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone is CCS(=O)(=O)N1CCN(C(=O)c2cccc(O)c2)CC1.
What is the InChIKey of (4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone?
The InChIKey is TXRAILQVGIHOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-20(18,19)15-8-6-14(7-9-15)13(17)11-4-3-5-12(16)10-11/h3-5,10,16H,2,6-9H2,1H3.
What are the key properties of (4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone?
(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone has a molecular weight of 298.36 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 108570193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).