1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone

C13H18N2O3S — CID 127244769

IUPAC1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone
SMILESCC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1
InChIInChI=1S/C13H18N2O3S/c1-11(16)15-9-8-14(19(2,17)18)10-13(15)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3
InChIKeyADEMSBRTJILFMX-UHFFFAOYSA-N
MW282.36 g/mol
LogP0.85
Rot. Bonds2

About 1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone

1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone (PubChem CID 127244769) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone
PubChem CID127244769
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone
SMILESCC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1
InChIInChI=1S/C13H18N2O3S/c1-11(16)15-9-8-14(19(2,17)18)10-13(15)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3
InChIKeyADEMSBRTJILFMX-UHFFFAOYSA-N
XLogP0.85
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorophenyl)sulfonyl-2-phenylpiperazin-1-yl]ethanone
CID 118727891
1-methyl-4-methylsulfonyl-2-phenylpiperazine
CID 112511935
N-methyl-4-methylsulfonyl-2-phenylpiperazin-1-amine
CID 167017891
1-[4-(2-methylbenzoyl)-2-phenylpiperazin-1-yl]ethanone
CID 110109594
1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone
CID 154987773
1-[(2R)-4-(4,6-dimethylpyrimidin-2-yl)-2-phenylpiperazin-1-yl]ethanone
CID 124985315
1-[(2S)-4-(1-methylpiperidine-4-carbonyl)-2-phenylpiperazin-1-yl]ethanone
CID 124972769
1-[(2S)-2-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 124955965
(4S,9aR)-8-methylsulfonyl-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134702071
2-(4-acetyl-3-phenylpiperazin-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 132773685
1-[4-(6-methylpyridine-2-carbonyl)-2-phenylpiperazin-1-yl]ethanone
CID 110098378
1-[(2S)-4-(3-fluorobenzoyl)-2-phenylpiperazin-1-yl]ethanone
CID 124991694

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone (CID 127244769) is 1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone is CC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1.
What is the InChIKey of 1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone?
The InChIKey is ADEMSBRTJILFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-11(16)15-9-8-14(19(2,17)18)10-13(15)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3.
What are the key properties of 1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone?
1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone has a molecular weight of 282.36 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-2-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 127244769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).