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

C12H17BrN2O3S — CID 119969907

IUPAC1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine
SMILESCOc1ccc(Br)c(S(=O)(=O)N2CCNCC2C)c1
InChIInChI=1S/C12H17BrN2O3S/c1-9-8-14-5-6-15(9)19(16,17)12-7-10(18-2)3-4-11(12)13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyZLEBLGHYYVQOPJ-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.44
Rot. Bonds3

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

1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine (PubChem CID 119969907) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine
PubChem CID119969907
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine
SMILESCOc1ccc(Br)c(S(=O)(=O)N2CCNCC2C)c1
InChIInChI=1S/C12H17BrN2O3S/c1-9-8-14-5-6-15(9)19(16,17)12-7-10(18-2)3-4-11(12)13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyZLEBLGHYYVQOPJ-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

(2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine
CID 82745353
1-(2,5-dibromophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969646
1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine
CID 119970051
1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969721
1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120708143
(2S)-1-(2,4-dibromophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717119
methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119969763
(2R)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716815
(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717062
(2R)-1-(3-bromo-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 120716934
1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969956
(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 82744915

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine (CID 119969907) is 1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine is COc1ccc(Br)c(S(=O)(=O)N2CCNCC2C)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine?
The InChIKey is ZLEBLGHYYVQOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-9-8-14-5-6-15(9)19(16,17)12-7-10(18-2)3-4-11(12)13/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine?
1-(2-bromo-5-methoxyphenyl)sulfonyl-2-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-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine is sourced from PubChem (CID 119969907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).