[4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone

C12H15BrN2O3S — CID 83093371

IUPAC[4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C12H15BrN2O3S/c13-10-19(17,18)15-8-6-14(7-9-15)12(16)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyKOELUSACRZDSKG-UHFFFAOYSA-N
MW347.23 g/mol
LogP1.13
Rot. Bonds3

About [4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone

[4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone (PubChem CID 83093371) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is [4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone
PubChem CID83093371
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name[4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C12H15BrN2O3S/c13-10-19(17,18)15-8-6-14(7-9-15)12(16)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyKOELUSACRZDSKG-UHFFFAOYSA-N
XLogP1.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.13
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

2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid
CID 43173110
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
[4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110364704
(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid
CID 171154784
(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 108570193
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
4-(4-benzoylpiperazine-1-carbonyl)benzenesulfonamide
CID 146048142
(4-aminopiperazin-1-yl)-phenylmethanone
CID 12554633
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
phenyl(piperidin-1-yl)methanone;sulfuryl dichloride
CID 174601511
(4-benzylsulfonylpiperazin-1-yl)-[4-(diethylamino)phenyl]methanone
CID 9153899
[4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110364647

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone (CID 83093371) is [4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(S(=O)(=O)CBr)CC1.
What is the InChIKey of [4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is KOELUSACRZDSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c13-10-19(17,18)15-8-6-14(7-9-15)12(16)11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of [4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone?
[4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 347.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 83093371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).