1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride

C12H18BrClN2O2S — CID 120710377

IUPAC1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
SMILESCc1cc(Br)ccc1S(=O)(=O)N1CCNC(C)C1.Cl
InChIInChI=1S/C12H17BrN2O2S.ClH/c1-9-7-11(13)3-4-12(9)18(16,17)15-6-5-14-10(2)8-15;/h3-4,7,10,14H,5-6,8H2,1-2H3;1H
InChIKeyZWGGGHKUYFZJTG-UHFFFAOYSA-N
MW369.71 g/mol
LogP2.16
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride

1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride (PubChem CID 120710377) has the molecular formula C12H18BrClN2O2S and a molecular weight of 369.71 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
PubChem CID120710377
Molecular FormulaC12H18BrClN2O2S
Molecular Weight369.71 g/mol
Exact Mass368.00
IUPAC Name1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
SMILESCc1cc(Br)ccc1S(=O)(=O)N1CCNC(C)C1.Cl
InChIInChI=1S/C12H17BrN2O2S.ClH/c1-9-7-11(13)3-4-12(9)18(16,17)15-6-5-14-10(2)8-15;/h3-4,7,10,14H,5-6,8H2,1-2H3;1H
InChIKeyZWGGGHKUYFZJTG-UHFFFAOYSA-N
XLogP2.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.71
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
(3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine
CID 70811146
1-(4-methoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 119981951
1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982172
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
CID 65449942
1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperazine
CID 65450331
methyl 3-methyl-4-(3-methylpiperazin-1-yl)sulfonylbenzoate
CID 119982237
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 104975070
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 131963610
1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120705990

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The IUPAC name of 1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride (CID 120710377) is 1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride is Cc1cc(Br)ccc1S(=O)(=O)N1CCNC(C)C1.Cl.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The InChIKey is ZWGGGHKUYFZJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S.ClH/c1-9-7-11(13)3-4-12(9)18(16,17)15-6-5-14-10(2)8-15;/h3-4,7,10,14H,5-6,8H2,1-2H3;1H.
What are the key properties of 1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride?
1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride has a molecular weight of 369.71 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 120710377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).