(3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine

C12H15F3N2O3S — CID 104976476

IUPAC(3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCN1
InChIInChI=1S/C12H15F3N2O3S/c1-9-8-17(6-5-16-9)21(18,19)11-4-2-3-10(7-11)20-12(13,14)15/h2-4,7,9,16H,5-6,8H2,1H3/t9-/m0/s1
InChIKeySYEOLPHTRKOZOZ-VIFPVBQESA-N
MW324.32 g/mol
LogP1.57
Rot. Bonds3

About (3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine

(3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine (PubChem CID 104976476) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is (3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name(3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine
PubChem CID104976476
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name(3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCN1
InChIInChI=1S/C12H15F3N2O3S/c1-9-8-17(6-5-16-9)21(18,19)11-4-2-3-10(7-11)20-12(13,14)15/h2-4,7,9,16H,5-6,8H2,1H3/t9-/m0/s1
InChIKeySYEOLPHTRKOZOZ-VIFPVBQESA-N
XLogP1.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride
CID 119982212
3-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzenesulfonamide
CID 104975055
1-(3-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981991
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ol
CID 107225119
N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine
CID 124686558
1-(benzenesulfonyl)-3-methylpiperazine;hydrochloride
CID 66582417
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 59152114
1-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975025
3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119982284
(3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine
CID 171914406

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The IUPAC name of (3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine (CID 104976476) is (3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine.
What is the SMILES notation for (3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The canonical SMILES for (3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine is C[C@H]1CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCN1.
What is the InChIKey of (3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The InChIKey is SYEOLPHTRKOZOZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-9-8-17(6-5-16-9)21(18,19)11-4-2-3-10(7-11)20-12(13,14)15/h2-4,7,9,16H,5-6,8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine?
(3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine has a molecular weight of 324.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine is sourced from PubChem (CID 104976476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).