2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

C14H21N3O3S — CID 106591144

IUPAC2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(S(C)(=O)=O)CC1)c1cccc(N)c1
InChIInChI=1S/C14H21N3O3S/c1-11(12-4-3-5-13(15)10-12)14(18)16-6-8-17(9-7-16)21(2,19)20/h3-5,10-11H,6-9,15H2,1-2H3
InChIKeyWKKRITFIGGNODE-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.48
Rot. Bonds3

About 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 106591144) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID106591144
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(S(C)(=O)=O)CC1)c1cccc(N)c1
InChIInChI=1S/C14H21N3O3S/c1-11(12-4-3-5-13(15)10-12)14(18)16-6-8-17(9-7-16)21(2,19)20/h3-5,10-11H,6-9,15H2,1-2H3
InChIKeyWKKRITFIGGNODE-UHFFFAOYSA-N
XLogP0.48
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.48
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-[1-[2-(3-aminophenyl)propanoyl]piperidin-4-yl]acetamide
CID 106591103
4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione
CID 106591581
2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62499024
(2R)-2-phenyl-1-[4-[(2R)-2-phenylpropanoyl]piperazin-1-yl]propan-1-one
CID 94855656
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 106591398
2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one
CID 106591777
2-(3-aminophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 106591460
2-(3-aminophenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 106591659
2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 107210059
2-(3-aminophenyl)propanoate
CID 71650577
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (CID 106591144) is 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one is CC(C(=O)N1CCN(S(C)(=O)=O)CC1)c1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is WKKRITFIGGNODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11(12-4-3-5-13(15)10-12)14(18)16-6-8-17(9-7-16)21(2,19)20/h3-5,10-11H,6-9,15H2,1-2H3.
What are the key properties of 2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 311.41 g/mol, XLogP of 0.48, 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)propan-1-one is sourced from PubChem (CID 106591144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).