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

C12H17FN2O4S2 — CID 119969695

IUPAC1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine
SMILESCC1CNCCN1S(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C12H17FN2O4S2/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
InChIKeyBQMGVCYYOQIYQY-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.21
Rot. Bonds3

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

1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine (PubChem CID 119969695) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine
PubChem CID119969695
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC Name1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine
SMILESCC1CNCCN1S(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C12H17FN2O4S2/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
InChIKeyBQMGVCYYOQIYQY-UHFFFAOYSA-N
XLogP0.21
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969694
1-(3-chloro-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672089
(2R)-1-(3-bromo-4-fluorophenyl)sulfonyl-2-methylpiperazine
CID 120716934
(2R)-2-methyl-1-(4-methylsulfonylphenyl)sulfonylpiperazine;hydrochloride
CID 120716978
1-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672963
1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120708137
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 120708067
2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969888
(2S)-1-(3,5-difluorophenyl)sulfonyl-2-methylpiperazine
CID 82756368
3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 124691037
(2R)-1-(3,5-difluorophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716849

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine?
The IUPAC name of 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine (CID 119969695) is 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine.
What is the SMILES notation for 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine?
The canonical SMILES for 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine is CC1CNCCN1S(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine?
The InChIKey is BQMGVCYYOQIYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2/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.
What are the key properties of 1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine?
1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine has a molecular weight of 336.41 g/mol, XLogP of 0.21, 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 is sourced from PubChem (CID 119969695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).