1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine

C14H21BrN2O4S — CID 120725803

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine
SMILESCOc1cc(Br)c(S(=O)(=O)N2CCNC(C)C2C)cc1OC
InChIInChI=1S/C14H21BrN2O4S/c1-9-10(2)17(6-5-16-9)22(18,19)14-8-13(21-4)12(20-3)7-11(14)15/h7-10,16H,5-6H2,1-4H3
InChIKeyIVJMEXPACLNYRK-UHFFFAOYSA-N
MW393.30 g/mol
LogP1.84
Rot. Bonds4

About 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine

1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine (PubChem CID 120725803) has the molecular formula C14H21BrN2O4S and a molecular weight of 393.30 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine
PubChem CID120725803
Molecular FormulaC14H21BrN2O4S
Molecular Weight393.30 g/mol
Exact Mass392.04
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine
SMILESCOc1cc(Br)c(S(=O)(=O)N2CCNC(C)C2C)cc1OC
InChIInChI=1S/C14H21BrN2O4S/c1-9-10(2)17(6-5-16-9)22(18,19)14-8-13(21-4)12(20-3)7-11(14)15/h7-10,16H,5-6H2,1-4H3
InChIKeyIVJMEXPACLNYRK-UHFFFAOYSA-N
XLogP1.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120726122
(2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine
CID 82745353
1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725545
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725829
1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine
CID 119970051
1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120708143
1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982192
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725578
2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride
CID 120725343
1-(4-bromo-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725401
1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725790
(2R,6S)-4-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185850

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine (CID 120725803) is 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine is COc1cc(Br)c(S(=O)(=O)N2CCNC(C)C2C)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine?
The InChIKey is IVJMEXPACLNYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O4S/c1-9-10(2)17(6-5-16-9)22(18,19)14-8-13(21-4)12(20-3)7-11(14)15/h7-10,16H,5-6H2,1-4H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine?
1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine has a molecular weight of 393.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine is sourced from PubChem (CID 120725803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).