1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine

C13H19BrN2O2S — CID 107083157

IUPAC1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine
SMILESCc1cc(CBr)ccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-11-9-12(10-14)3-4-13(11)15-5-7-16(8-6-15)19(2,17)18/h3-4,9H,5-8,10H2,1-2H3
InChIKeyUMQYNYPUPKBVOO-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.97
Rot. Bonds3

About 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine

1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine (PubChem CID 107083157) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine
PubChem CID107083157
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine
SMILESCc1cc(CBr)ccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-11-9-12(10-14)3-4-13(11)15-5-7-16(8-6-15)19(2,17)18/h3-4,9H,5-8,10H2,1-2H3
InChIKeyUMQYNYPUPKBVOO-UHFFFAOYSA-N
XLogP1.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine 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

1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 110357995
N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline
CID 113080714
1-[4-(bromomethyl)-2-methylphenyl]-4,4-dimethylpiperidine
CID 107082938
3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 107084019
1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine
CID 107080827
1-(2,4-dimethylphenyl)-4-ethylsulfonylpiperazine
CID 23987033
5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992233
1-(5-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 900483
1-(4-bromo-2,5-dimethylphenyl)sulfonyl-4-(2,4-dimethylphenyl)piperazine
CID 2137807
1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine
CID 107084059
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 114895756
2-[4-(4-ethyl-2-methylphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-2-methylpropanamide
CID 21068643

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine (CID 107083157) is 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine is Cc1cc(CBr)ccc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine?
The InChIKey is UMQYNYPUPKBVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-11-9-12(10-14)3-4-13(11)15-5-7-16(8-6-15)19(2,17)18/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine?
1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine has a molecular weight of 347.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 107083157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).