1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one

C13H17BrN2O3S — CID 107903486

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
SMILESCC(Br)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H17BrN2O3S/c1-11(14)13(17)15-7-9-16(10-8-15)20(18,19)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyNMHKZUMYSORNJT-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.30
Rot. Bonds3

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one (PubChem CID 107903486) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
PubChem CID107903486
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
SMILESCC(Br)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H17BrN2O3S/c1-11(14)13(17)15-7-9-16(10-8-15)20(18,19)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyNMHKZUMYSORNJT-UHFFFAOYSA-N
XLogP1.30
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
1-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-methylpropan-1-one
CID 59279112
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one
CID 9249678
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one
CID 9274787
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 43875713
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 9249167
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one
CID 9432317
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 28568311
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811945
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 51545756
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one
CID 26542842

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one (CID 107903486) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one is CC(Br)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one?
The InChIKey is NMHKZUMYSORNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-11(14)13(17)15-7-9-16(10-8-15)20(18,19)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one has a molecular weight of 361.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one is sourced from PubChem (CID 107903486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).