2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C13H19N3O3S — CID 62499024

IUPAC2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2cccc(N)c2)CC1
InChIInChI=1S/C13H19N3O3S/c1-20(18,19)16-7-5-15(6-8-16)13(17)10-11-3-2-4-12(14)9-11/h2-4,9H,5-8,10,14H2,1H3
InChIKeyXEOIPJWJSYDKAN-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.08
Rot. Bonds3

About 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 62499024) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID62499024
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2cccc(N)c2)CC1
InChIInChI=1S/C13H19N3O3S/c1-20(18,19)16-7-5-15(6-8-16)13(17)10-11-3-2-4-12(14)9-11/h2-4,9H,5-8,10,14H2,1H3
InChIKeyXEOIPJWJSYDKAN-UHFFFAOYSA-N
XLogP-0.08
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 28689676
1-(4-methylsulfonylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 51252178
2-(3-aminophenyl)-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 62499348
2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804573
4-[2-(3-hydroxyphenyl)acetyl]piperazine-1-sulfonamide
CID 61399968
2-(3-aminophenyl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 62499161
2-(3-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 65350257
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 35434056
1-[2-(3-aminophenyl)acetyl]piperidine-4-carboxamide
CID 28711990
4-[2-(3-chlorophenyl)acetyl]piperazine-1-sulfonamide
CID 62505497
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone
CID 131961363
2-(3-aminophenyl)-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63972458

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 62499024) is 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)Cc2cccc(N)c2)CC1.
What is the InChIKey of 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is XEOIPJWJSYDKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-20(18,19)16-7-5-15(6-8-16)13(17)10-11-3-2-4-12(14)9-11/h2-4,9H,5-8,10,14H2,1H3.
What are the key properties of 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 297.38 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 62499024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).