1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride

C11H15BrClFN2O2S — CID 120710424

IUPAC1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2cccc(Br)c2F)CCN1.Cl
InChIInChI=1S/C11H14BrFN2O2S.ClH/c1-8-7-15(6-5-14-8)18(16,17)10-4-2-3-9(12)11(10)13;/h2-4,8,14H,5-7H2,1H3;1H
InChIKeyOOWPEHDEWKATHA-UHFFFAOYSA-N
MW373.68 g/mol
LogP1.99
Rot. Bonds2

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

1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride (PubChem CID 120710424) has the molecular formula C11H15BrClFN2O2S and a molecular weight of 373.68 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
PubChem CID120710424
Molecular FormulaC11H15BrClFN2O2S
Molecular Weight373.68 g/mol
Exact Mass371.97
IUPAC Name1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2cccc(Br)c2F)CCN1.Cl
InChIInChI=1S/C11H14BrFN2O2S.ClH/c1-8-7-15(6-5-14-8)18(16,17)10-4-2-3-9(12)11(10)13;/h2-4,8,14H,5-7H2,1H3;1H
InChIKeyOOWPEHDEWKATHA-UHFFFAOYSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.68
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 104975070
1-(2,6-difluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981797
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 104976623
1-(2,5-difluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981939
1-(3-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981991
1-(2-ethylphenyl)sulfonyl-3-methylpiperazine
CID 120710396
1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710377
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpiperazine
CID 103829007
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
1-(benzenesulfonyl)-3-methylpiperazine;hydrochloride
CID 66582417

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride (CID 120710424) is 1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride is CC1CN(S(=O)(=O)c2cccc(Br)c2F)CCN1.Cl.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The InChIKey is OOWPEHDEWKATHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O2S.ClH/c1-8-7-15(6-5-14-8)18(16,17)10-4-2-3-9(12)11(10)13;/h2-4,8,14H,5-7H2,1H3;1H.
What are the key properties of 1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride?
1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride has a molecular weight of 373.68 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 120710424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).