(2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine

C12H17FN2O2S — CID 99838369

IUPAC(2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine
SMILESCc1cccc(S(=O)(=O)N2CCNC[C@@H]2C)c1F
InChIInChI=1S/C12H17FN2O2S/c1-9-4-3-5-11(12(9)13)18(16,17)15-7-6-14-8-10(15)2/h3-5,10,14H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyDKJNPCUCLDCFEU-JTQLQIEISA-N
MW272.34 g/mol
LogP1.12
Rot. Bonds2

About (2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine

(2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine (PubChem CID 99838369) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine
PubChem CID99838369
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name(2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine
SMILESCc1cccc(S(=O)(=O)N2CCNC[C@@H]2C)c1F
InChIInChI=1S/C12H17FN2O2S/c1-9-4-3-5-11(12(9)13)18(16,17)15-7-6-14-8-10(15)2/h3-5,10,14H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyDKJNPCUCLDCFEU-JTQLQIEISA-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

(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine
CID 82755095
(2S)-2-methyl-1-naphthalen-1-ylsulfonylpiperazine;hydrochloride
CID 120717041
1-(2-fluoro-5-methylphenyl)sulfonyl-2-methylpiperazine
CID 62673310
1-(2-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763694
(2S)-2-methyl-1-(3-methylphenyl)sulfonylpiperazine
CID 82755571
1-(5-chloro-2-fluorophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120894010
1-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672963
3-methyl-8-(2-methylpiperazin-1-yl)sulfonylquinoline
CID 62673138
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906
1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperazine
CID 62672958
3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969685
methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate
CID 82756367

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine?
The IUPAC name of (2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine (CID 99838369) is (2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine.
What is the SMILES notation for (2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine?
The canonical SMILES for (2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine is Cc1cccc(S(=O)(=O)N2CCNC[C@@H]2C)c1F.
What is the InChIKey of (2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine?
The InChIKey is DKJNPCUCLDCFEU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-9-4-3-5-11(12(9)13)18(16,17)15-7-6-14-8-10(15)2/h3-5,10,14H,6-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine?
(2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-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 (2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine is sourced from PubChem (CID 99838369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).