(3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine

C12H17FN2O2S — CID 70277093

IUPAC(3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine
SMILESC[C@@H]1CN(c2cc(F)ccc2S(C)(=O)=O)CCN1
InChIInChI=1S/C12H17FN2O2S/c1-9-8-15(6-5-14-9)11-7-10(13)3-4-12(11)18(2,16)17/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyVAHNZOVCYUXIML-SECBINFHSA-N
MW272.34 g/mol
LogP1.03
Rot. Bonds2

About (3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine

(3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine (PubChem CID 70277093) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is (3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine
PubChem CID70277093
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name(3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine
SMILESC[C@@H]1CN(c2cc(F)ccc2S(C)(=O)=O)CCN1
InChIInChI=1S/C12H17FN2O2S/c1-9-8-15(6-5-14-9)11-7-10(13)3-4-12(11)18(2,16)17/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyVAHNZOVCYUXIML-SECBINFHSA-N
XLogP1.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine?
The IUPAC name of (3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine (CID 70277093) is (3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine.
What is the SMILES notation for (3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine?
The canonical SMILES for (3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine is C[C@@H]1CN(c2cc(F)ccc2S(C)(=O)=O)CCN1.
What is the InChIKey of (3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine?
The InChIKey is VAHNZOVCYUXIML-SECBINFHSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-9-8-15(6-5-14-9)11-7-10(13)3-4-12(11)18(2,16)17/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine?
(3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine has a molecular weight of 272.34 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-fluoro-2-methylsulfonylphenyl)-3-methylpiperazine is sourced from PubChem (CID 70277093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).