1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine

C12H16BrClN2O2S — CID 114064433

IUPAC1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(CBr)c(Cl)c2)CC1
InChIInChI=1S/C12H16BrClN2O2S/c1-19(17,18)16-6-4-15(5-7-16)11-3-2-10(9-13)12(14)8-11/h2-3,8H,4-7,9H2,1H3
InChIKeyDSKYOFUAXBFSAI-UHFFFAOYSA-N
MW367.70 g/mol
LogP2.32
Rot. Bonds3

About 1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine

1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine (PubChem CID 114064433) has the molecular formula C12H16BrClN2O2S and a molecular weight of 367.70 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine
PubChem CID114064433
Molecular FormulaC12H16BrClN2O2S
Molecular Weight367.70 g/mol
Exact Mass365.98
IUPAC Name1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2ccc(CBr)c(Cl)c2)CC1
InChIInChI=1S/C12H16BrClN2O2S/c1-19(17,18)16-6-4-15(5-7-16)11-3-2-10(9-13)12(14)8-11/h2-3,8H,4-7,9H2,1H3
InChIKeyDSKYOFUAXBFSAI-UHFFFAOYSA-N
XLogP2.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.70
LogP ≤ 52.32
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-(bromomethyl)-3-chlorophenyl]azetidine
CID 130547701
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine
CID 110363942
6-(4-methylsulfonylpiperazin-1-yl)naphthalen-2-ol
CID 67206897
[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]methanol
CID 55134101
1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone
CID 104612778
3-(4-methylsulfonylpiperazin-1-yl)phenol
CID 640050
[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 62945829
1-(3-chloro-4-methylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2137811
1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 54014888
1-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 991799
1-(3-chloro-4-fluorophenyl)-4-propylsulfonylpiperazine
CID 113076966
1-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1261021

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine (CID 114064433) is 1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(c2ccc(CBr)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine?
The InChIKey is DSKYOFUAXBFSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O2S/c1-19(17,18)16-6-4-15(5-7-16)11-3-2-10(9-13)12(14)8-11/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine?
1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine has a molecular weight of 367.70 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-3-chlorophenyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 114064433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).