1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine

C13H19BrN2O2S — CID 120725861

IUPAC1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine
SMILESCc1cc(Br)cc(S(=O)(=O)N2CCNC(C)C2C)c1
InChIInChI=1S/C13H19BrN2O2S/c1-9-6-12(14)8-13(7-9)19(17,18)16-5-4-15-10(2)11(16)3/h6-8,10-11,15H,4-5H2,1-3H3
InChIKeyCZNCOEAAUXUMGU-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.13
Rot. Bonds2

About 1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine

1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine (PubChem CID 120725861) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine
PubChem CID120725861
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine
SMILESCc1cc(Br)cc(S(=O)(=O)N2CCNC(C)C2C)c1
InChIInChI=1S/C13H19BrN2O2S/c1-9-6-12(14)8-13(7-9)19(17,18)16-5-4-15-10(2)11(16)3/h6-8,10-11,15H,4-5H2,1-3H3
InChIKeyCZNCOEAAUXUMGU-UHFFFAOYSA-N
XLogP2.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine 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-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine
CID 120708117
1-(4-bromo-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725401
1-(3,5-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726080
2,3-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpiperazine;hydrochloride
CID 120725684
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725578
1-(4-bromo-3-chlorophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725927
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084
1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725624
1-(2,4-dimethylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725689
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725829
1-(2,5-dimethylfuran-3-yl)sulfonyl-2,3-dimethylpiperazine
CID 120725851
1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725803

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine?
The IUPAC name of 1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine (CID 120725861) is 1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine is Cc1cc(Br)cc(S(=O)(=O)N2CCNC(C)C2C)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine?
The InChIKey is CZNCOEAAUXUMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-9-6-12(14)8-13(7-9)19(17,18)16-5-4-15-10(2)11(16)3/h6-8,10-11,15H,4-5H2,1-3H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine?
1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine has a molecular weight of 347.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine is sourced from PubChem (CID 120725861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).