1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine

C12H17BrN2O2S — CID 120708117

IUPAC1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine
SMILESCc1cc(Br)cc(S(=O)(=O)N2CCNCC2C)c1
InChIInChI=1S/C12H17BrN2O2S/c1-9-5-11(13)7-12(6-9)18(16,17)15-4-3-14-8-10(15)2/h5-7,10,14H,3-4,8H2,1-2H3
InChIKeyGGXKRMQIOBLFPY-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.74
Rot. Bonds2

About 1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine

1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine (PubChem CID 120708117) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine
PubChem CID120708117
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine
SMILESCc1cc(Br)cc(S(=O)(=O)N2CCNCC2C)c1
InChIInChI=1S/C12H17BrN2O2S/c1-9-5-11(13)7-12(6-9)18(16,17)15-4-3-14-8-10(15)2/h5-7,10,14H,3-4,8H2,1-2H3
InChIKeyGGXKRMQIOBLFPY-UHFFFAOYSA-N
XLogP1.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-2-methylpiperazine
CID 82755884
1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725861
(2S)-2-methyl-1-(3-methylphenyl)sulfonylpiperazine
CID 82755571
(2S)-1-(3,5-difluorophenyl)sulfonyl-2-methylpiperazine
CID 82756368
2-methyl-1-(4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119969701
(2S)-2-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 82756064
(2R)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716815
(2R)-1-(3,5-difluorophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716849
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906
(2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine
CID 120716863
1-(4-bromothiophen-2-yl)sulfonyl-2-methylpiperazine
CID 84606448
(2R)-1-(3-bromo-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 120716934

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine?
The IUPAC name of 1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine (CID 120708117) is 1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine is Cc1cc(Br)cc(S(=O)(=O)N2CCNCC2C)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine?
The InChIKey is GGXKRMQIOBLFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-9-5-11(13)7-12(6-9)18(16,17)15-4-3-14-8-10(15)2/h5-7,10,14H,3-4,8H2,1-2H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine?
1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine has a molecular weight of 333.25 g/mol, XLogP of 1.74, 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-methylpiperazine is sourced from PubChem (CID 120708117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).