1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one

C10H19BrN2O3S — CID 83084266

IUPAC1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C10H19BrN2O3S/c1-9(2)7-10(14)12-3-5-13(6-4-12)17(15,16)8-11/h9H,3-8H2,1-2H3
InChIKeyLFJNOLCHWTVCJR-UHFFFAOYSA-N
MW327.24 g/mol
LogP0.86
Rot. Bonds4

About 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one

1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 83084266) has the molecular formula C10H19BrN2O3S and a molecular weight of 327.24 g/mol. Its IUPAC name is 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
PubChem CID83084266
Molecular FormulaC10H19BrN2O3S
Molecular Weight327.24 g/mol
Exact Mass326.03
IUPAC Name1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C10H19BrN2O3S/c1-9(2)7-10(14)12-3-5-13(6-4-12)17(15,16)8-11/h9H,3-8H2,1-2H3
InChIKeyLFJNOLCHWTVCJR-UHFFFAOYSA-N
XLogP0.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 110738782
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 75447544
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one
CID 110797381
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone
CID 83083828
4-(3-aminobutanoyl)piperazine-1-sulfonamide
CID 61042216
ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
CID 178000239
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
1-(4-ethylsulfonylpiperazin-1-yl)-2-propan-2-yloxyethanone
CID 46199859
1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one
CID 89296573
3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817774
formaldehyde;3-methyl-1-morpholin-4-ylbutan-1-one
CID 143869951
3-methyl-1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
CID 178000232

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one (CID 83084266) is 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(S(=O)(=O)CBr)CC1.
What is the InChIKey of 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is LFJNOLCHWTVCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2O3S/c1-9(2)7-10(14)12-3-5-13(6-4-12)17(15,16)8-11/h9H,3-8H2,1-2H3.
What are the key properties of 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one?
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 327.24 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 83084266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).