1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride

C12H18ClFN2O4S2 — CID 119969694

IUPAC1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
SMILESCC1CNCCN1S(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1.Cl
InChIInChI=1S/C12H17FN2O4S2.ClH/c1-9-8-14-5-6-15(9)21(18,19)10-3-4-12(11(13)7-10)20(2,16)17;/h3-4,7,9,14H,5-6,8H2,1-2H3;1H
InChIKeyBGWVIHQECUAIPC-UHFFFAOYSA-N
MW372.87 g/mol
LogP0.63
Rot. Bonds3

About 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride

1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride (PubChem CID 119969694) has the molecular formula C12H18ClFN2O4S2 and a molecular weight of 372.87 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
PubChem CID119969694
Molecular FormulaC12H18ClFN2O4S2
Molecular Weight372.87 g/mol
Exact Mass372.04
IUPAC Name1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
SMILESCC1CNCCN1S(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1.Cl
InChIInChI=1S/C12H17FN2O4S2.ClH/c1-9-8-14-5-6-15(9)21(18,19)10-3-4-12(11(13)7-10)20(2,16)17;/h3-4,7,9,14H,5-6,8H2,1-2H3;1H
InChIKeyBGWVIHQECUAIPC-UHFFFAOYSA-N
XLogP0.63
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine
CID 119969695
(2R)-2-methyl-1-(4-methylsulfonylphenyl)sulfonylpiperazine;hydrochloride
CID 120716978
1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120708137
1-(3-chloro-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672089
(2R)-1-(3-bromo-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 120716934
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906
2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969888
1-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672963
(2R)-1-(3,5-difluorophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716849
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 120708067
2-methyl-1-(4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119969701
(2S)-1-(3,5-difluorophenyl)sulfonyl-2-methylpiperazine
CID 82756368

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The IUPAC name of 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride (CID 119969694) is 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The canonical SMILES for 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride is CC1CNCCN1S(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1.Cl.
What is the InChIKey of 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The InChIKey is BGWVIHQECUAIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2.ClH/c1-9-8-14-5-6-15(9)21(18,19)10-3-4-12(11(13)7-10)20(2,16)17;/h3-4,7,9,14H,5-6,8H2,1-2H3;1H.
What are the key properties of 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride?
1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride has a molecular weight of 372.87 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride is sourced from PubChem (CID 119969694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).