1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone

C15H22N2O3S — CID 63620570

IUPAC1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone
SMILESCCC1CN(S(=O)(=O)c2cccc(C(C)=O)c2)CCN1C
InChIInChI=1S/C15H22N2O3S/c1-4-14-11-17(9-8-16(14)3)21(19,20)15-7-5-6-13(10-15)12(2)18/h5-7,10,14H,4,8-9,11H2,1-3H3
InChIKeyVPUOAJHFCOLPGQ-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.60
Rot. Bonds4

About 1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone

1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone (PubChem CID 63620570) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone
PubChem CID63620570
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone
SMILESCCC1CN(S(=O)(=O)c2cccc(C(C)=O)c2)CCN1C
InChIInChI=1S/C15H22N2O3S/c1-4-14-11-17(9-8-16(14)3)21(19,20)15-7-5-6-13(10-15)12(2)18/h5-7,10,14H,4,8-9,11H2,1-3H3
InChIKeyVPUOAJHFCOLPGQ-UHFFFAOYSA-N
XLogP1.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
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1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
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2-[1-methyl-4-(3-methylphenyl)sulfonylpiperazin-2-yl]ethanol
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CID 63603562
1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 110818095
1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone
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N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 121178845
(2-ethylpyrrolidin-1-yl)-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 110614017
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CID 90589462

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone (CID 63620570) is 1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone is CCC1CN(S(=O)(=O)c2cccc(C(C)=O)c2)CCN1C.
What is the InChIKey of 1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is VPUOAJHFCOLPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-14-11-17(9-8-16(14)3)21(19,20)15-7-5-6-13(10-15)12(2)18/h5-7,10,14H,4,8-9,11H2,1-3H3.
What are the key properties of 1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone?
1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 310.42 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 63620570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).