(3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine

C13H18F2N2O2S — CID 70811146

IUPAC(3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine
SMILESCc1cc(C(F)F)ccc1S(=O)(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C13H18F2N2O2S/c1-9-7-11(13(14)15)3-4-12(9)20(18,19)17-6-5-16-10(2)8-17/h3-4,7,10,13,16H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyZWUHXKMMADSTFZ-JTQLQIEISA-N
MW304.36 g/mol
LogP1.92
Rot. Bonds3

About (3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine

(3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine (PubChem CID 70811146) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is (3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine
PubChem CID70811146
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Name(3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine
SMILESCc1cc(C(F)F)ccc1S(=O)(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C13H18F2N2O2S/c1-9-7-11(13(14)15)3-4-12(9)20(18,19)17-6-5-16-10(2)8-17/h3-4,7,10,13,16H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyZWUHXKMMADSTFZ-JTQLQIEISA-N
XLogP1.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710377
1-(4-methoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 119981951
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
methyl 3-methyl-4-(3-methylpiperazin-1-yl)sulfonylbenzoate
CID 119982237
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
1-(2,4-difluoro-5-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981915
(3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 104976424
(3R)-1-(2-fluoro-5-methylphenyl)sulfonyl-3-methylpiperazine
CID 104975157
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 104975070
1-(2,5-difluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981939
(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-methylpiperazine
CID 104975146
1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 120710416

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine?
The IUPAC name of (3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine (CID 70811146) is (3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine?
The canonical SMILES for (3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine is Cc1cc(C(F)F)ccc1S(=O)(=O)N1CCN[C@@H](C)C1.
What is the InChIKey of (3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine?
The InChIKey is ZWUHXKMMADSTFZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-9-7-11(13(14)15)3-4-12(9)20(18,19)17-6-5-16-10(2)8-17/h3-4,7,10,13,16H,5-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine?
(3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine has a molecular weight of 304.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(difluoromethyl)-2-methylphenyl]sulfonyl-3-methylpiperazine is sourced from PubChem (CID 70811146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).