(3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine

C12H17FN2O2S — CID 104975157

IUPAC(3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine
SMILESCc1ccc(F)c(S(=O)(=O)N2CCN[C@H](C)C2)c1
InChIInChI=1S/C12H17FN2O2S/c1-9-3-4-11(13)12(7-9)18(16,17)15-6-5-14-10(2)8-15/h3-4,7,10,14H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeySAKLBRSVXMWSNU-SNVBAGLBSA-N
MW272.34 g/mol
LogP1.12
Rot. Bonds2

About (3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine

(3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine (PubChem CID 104975157) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is (3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine
PubChem CID104975157
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name(3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine
SMILESCc1ccc(F)c(S(=O)(=O)N2CCN[C@H](C)C2)c1
InChIInChI=1S/C12H17FN2O2S/c1-9-3-4-11(13)12(7-9)18(16,17)15-6-5-14-10(2)8-15/h3-4,7,10,14H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeySAKLBRSVXMWSNU-SNVBAGLBSA-N
XLogP1.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-difluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981939
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride
CID 119982241
1-(2,4-difluoro-5-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981915
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
1-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981931
1-(2-fluoro-5-methylphenyl)sulfonylazetidin-3-ol
CID 63105517
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 104975070
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 65448434
1-(2-fluoro-5-methylphenyl)sulfonyl-2-methylpiperazine
CID 62673310
1-(2-fluoro-5-methylphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62535415
2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid
CID 125448664
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride
CID 119982070

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine?
The IUPAC name of (3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine (CID 104975157) is (3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for (3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine?
The canonical SMILES for (3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine is Cc1ccc(F)c(S(=O)(=O)N2CCN[C@H](C)C2)c1.
What is the InChIKey of (3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine?
The InChIKey is SAKLBRSVXMWSNU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-9-3-4-11(13)12(7-9)18(16,17)15-6-5-14-10(2)8-15/h3-4,7,10,14H,5-6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine?
(3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine has a molecular weight of 272.34 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 104975157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).