3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one

C19H23N3O3S — CID 120608007

IUPAC3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H23N3O3S/c20-18-9-5-4-6-16(18)10-11-19(23)21-12-14-22(15-13-21)26(24,25)17-7-2-1-3-8-17/h1-9H,10-15,20H2
InChIKeyFBDFPDDZHQJFFE-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.73
Rot. Bonds5

About 3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one

3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one (PubChem CID 120608007) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
PubChem CID120608007
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H23N3O3S/c20-18-9-5-4-6-16(18)10-11-19(23)21-12-14-22(15-13-21)26(24,25)17-7-2-1-3-8-17/h1-9H,10-15,20H2
InChIKeyFBDFPDDZHQJFFE-UHFFFAOYSA-N
XLogP1.73
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.73
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

3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
3-(2-aminophenyl)-1-(4-benzoylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120608110
7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one
CID 119678275
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 4213467
3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120612183
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 7921209
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 27510115
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429270
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
3-(2-fluorophenyl)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429151

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one (CID 120608007) is 3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one is Nc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one?
The InChIKey is FBDFPDDZHQJFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c20-18-9-5-4-6-16(18)10-11-19(23)21-12-14-22(15-13-21)26(24,25)17-7-2-1-3-8-17/h1-9H,10-15,20H2.
What are the key properties of 3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one?
3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one has a molecular weight of 373.48 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 120608007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).