1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride

C13H19BrClFN2O3S — CID 120726122

IUPAC1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C13H18BrFN2O3S.ClH/c1-8-9(2)17(5-4-16-8)21(18,19)13-7-11(15)10(14)6-12(13)20-3;/h6-9,16H,4-5H2,1-3H3;1H
InChIKeySGTYALDZIPZCOY-UHFFFAOYSA-N
MW417.73 g/mol
LogP2.39
Rot. Bonds3

About 1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride

1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride (PubChem CID 120726122) has the molecular formula C13H19BrClFN2O3S and a molecular weight of 417.73 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
PubChem CID120726122
Molecular FormulaC13H19BrClFN2O3S
Molecular Weight417.73 g/mol
Exact Mass416.00
IUPAC Name1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C13H18BrFN2O3S.ClH/c1-8-9(2)17(5-4-16-8)21(18,19)13-7-11(15)10(14)6-12(13)20-3;/h6-9,16H,4-5H2,1-3H3;1H
InChIKeySGTYALDZIPZCOY-UHFFFAOYSA-N
XLogP2.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.73
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride?
The IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride (CID 120726122) is 1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride is COc1cc(Br)c(F)cc1S(=O)(=O)N1CCNC(C)C1C.Cl.
What is the InChIKey of 1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride?
The InChIKey is SGTYALDZIPZCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3S.ClH/c1-8-9(2)17(5-4-16-8)21(18,19)13-7-11(15)10(14)6-12(13)20-3;/h6-9,16H,4-5H2,1-3H3;1H.
What are the key properties of 1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride?
1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride has a molecular weight of 417.73 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 120726122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).