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

C12H17BrN2O3S — CID 65449942

IUPAC1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCNC(C)C1
InChIInChI=1S/C12H17BrN2O3S/c1-9-8-15(6-5-14-9)19(16,17)12-7-10(13)3-4-11(12)18-2/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyTUDLLMXCUDKUFM-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.44
Rot. Bonds3

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

1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine (PubChem CID 65449942) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
PubChem CID65449942
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCNC(C)C1
InChIInChI=1S/C12H17BrN2O3S/c1-9-8-15(6-5-14-9)19(16,17)12-7-10(13)3-4-11(12)18-2/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyTUDLLMXCUDKUFM-UHFFFAOYSA-N
XLogP1.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine
CID 65450331
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710377
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
(3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 104976424
1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982192
4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 62967481
1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 120710416
1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982172
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101
1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977607

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine (CID 65449942) is 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine is COc1ccc(Br)cc1S(=O)(=O)N1CCNC(C)C1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine?
The InChIKey is TUDLLMXCUDKUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-9-8-15(6-5-14-9)19(16,17)12-7-10(13)3-4-11(12)18-2/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine?
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine has a molecular weight of 349.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 65449942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).