2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride

C12H16ClF3N2O2S — CID 120725343

IUPAC2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride
SMILESCC1NCCN(S(=O)(=O)c2cc(F)c(F)cc2F)C1C.Cl
InChIInChI=1S/C12H15F3N2O2S.ClH/c1-7-8(2)17(4-3-16-7)20(18,19)12-6-10(14)9(13)5-11(12)15;/h5-8,16H,3-4H2,1-2H3;1H
InChIKeyOGBABIOKDQVHCX-UHFFFAOYSA-N
MW344.79 g/mol
LogP1.90
Rot. Bonds2

About 2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride

2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride (PubChem CID 120725343) has the molecular formula C12H16ClF3N2O2S and a molecular weight of 344.79 g/mol. Its IUPAC name is 2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride
PubChem CID120725343
Molecular FormulaC12H16ClF3N2O2S
Molecular Weight344.79 g/mol
Exact Mass344.06
IUPAC Name2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride
SMILESCC1NCCN(S(=O)(=O)c2cc(F)c(F)cc2F)C1C.Cl
InChIInChI=1S/C12H15F3N2O2S.ClH/c1-7-8(2)17(4-3-16-7)20(18,19)12-6-10(14)9(13)5-11(12)15;/h5-8,16H,3-4H2,1-2H3;1H
InChIKeyOGBABIOKDQVHCX-UHFFFAOYSA-N
XLogP1.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluorophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725989
1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120726122
1-(2,4-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725527
1-(2,4-dimethylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725689
1-(2,5-dimethylfuran-3-yl)sulfonyl-2,3-dimethylpiperazine
CID 120725851
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725578
2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 120725488
2,3-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpiperazine;hydrochloride
CID 120725684
2,3-dimethyl-1-(2,4,6-trichlorophenyl)sulfonylpiperazine;hydrochloride
CID 120725705
1-(2,4-difluoro-5-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981915
(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105323
1-(3,5-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726080

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride?
The IUPAC name of 2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride (CID 120725343) is 2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride?
The canonical SMILES for 2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride is CC1NCCN(S(=O)(=O)c2cc(F)c(F)cc2F)C1C.Cl.
What is the InChIKey of 2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride?
The InChIKey is OGBABIOKDQVHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S.ClH/c1-7-8(2)17(4-3-16-7)20(18,19)12-6-10(14)9(13)5-11(12)15;/h5-8,16H,3-4H2,1-2H3;1H.
What are the key properties of 2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride?
2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride has a molecular weight of 344.79 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 120725343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).