1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone

C13H18N2O3S — CID 170409197

IUPAC1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C13H18N2O3S/c1-11-10-14(12(2)16)8-9-15(11)19(17,18)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyZVKHZLZMEBAVMD-UHFFFAOYSA-N
MW282.36 g/mol
LogP0.93
Rot. Bonds2

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

1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone (PubChem CID 170409197) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
PubChem CID170409197
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C13H18N2O3S/c1-11-10-14(12(2)16)8-9-15(11)19(17,18)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyZVKHZLZMEBAVMD-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-benzoyl-2-methylpiperazin-1-yl)sulfonylphenyl]-phenylmethanone
CID 59007124
[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-phenylmethanone
CID 75251241
[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-phenylmethanone
CID 46910840
1-(benzenesulfonyl)-2-methyl-4-phenylpiperazine
CID 110707939
(2S)-1-(benzenesulfonyl)-2-methylazetidine
CID 174287686
1-[(2R)-3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]ethanone
CID 742548
4-(4-cyanophenyl)sulfonyl-3-methyl-N-phenylpiperazine-1-carboxamide
CID 75251376
4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid
CID 91321253
(2R)-4-acetyl-1-(4-cyclopropylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 91157116
(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90816332
(3S)-4-(3-cyanophenyl)sulfonyl-3-methyl-N-phenylpiperazine-1-carboxamide
CID 68758709
4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid
CID 121377708

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone (CID 170409197) is 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(S(=O)(=O)c2ccccc2)C(C)C1.
What is the InChIKey of 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is ZVKHZLZMEBAVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-11-10-14(12(2)16)8-9-15(11)19(17,18)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone?
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 282.36 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 170409197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).