1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride

C13H20BrClN2O4S — CID 120708143

IUPAC1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
SMILESCOc1cc(S(=O)(=O)N2CCNCC2C)c(OC)cc1Br.Cl
InChIInChI=1S/C13H19BrN2O4S.ClH/c1-9-8-15-4-5-16(9)21(17,18)13-7-11(19-2)10(14)6-12(13)20-3;/h6-7,9,15H,4-5,8H2,1-3H3;1H
InChIKeyITUMVCRJGWFPMM-UHFFFAOYSA-N
MW415.74 g/mol
LogP1.87
Rot. Bonds4

About 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride

1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride (PubChem CID 120708143) has the molecular formula C13H20BrClN2O4S and a molecular weight of 415.74 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
PubChem CID120708143
Molecular FormulaC13H20BrClN2O4S
Molecular Weight415.74 g/mol
Exact Mass414.00
IUPAC Name1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
SMILESCOc1cc(S(=O)(=O)N2CCNCC2C)c(OC)cc1Br.Cl
InChIInChI=1S/C13H19BrN2O4S.ClH/c1-9-8-15-4-5-16(9)21(17,18)13-7-11(19-2)10(14)6-12(13)20-3;/h6-7,9,15H,4-5,8H2,1-3H3;1H
InChIKeyITUMVCRJGWFPMM-UHFFFAOYSA-N
XLogP1.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.74
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine
CID 82745353
1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine
CID 119970051
(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717062
1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine
CID 119969907
1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969956
1-(2,5-dibromophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969646
(2S)-1-(2,4-dibromophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717119
(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717030
methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119969763
(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 82744915
1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120726122
1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725803

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride (CID 120708143) is 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The canonical SMILES for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride is COc1cc(S(=O)(=O)N2CCNCC2C)c(OC)cc1Br.Cl.
What is the InChIKey of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The InChIKey is ITUMVCRJGWFPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S.ClH/c1-9-8-15-4-5-16(9)21(17,18)13-7-11(19-2)10(14)6-12(13)20-3;/h6-7,9,15H,4-5,8H2,1-3H3;1H.
What are the key properties of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride?
1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride has a molecular weight of 415.74 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride is sourced from PubChem (CID 120708143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).