2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride

C13H18ClF3N2O2S — CID 120725488

IUPAC2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
SMILESCC1NCCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1C.Cl
InChIInChI=1S/C13H17F3N2O2S.ClH/c1-9-10(2)18(8-7-17-9)21(19,20)12-6-4-3-5-11(12)13(14,15)16;/h3-6,9-10,17H,7-8H2,1-2H3;1H
InChIKeyDNSSZGNLQUWJDM-UHFFFAOYSA-N
MW358.81 g/mol
LogP2.50
Rot. Bonds2

About 2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride

2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride (PubChem CID 120725488) has the molecular formula C13H18ClF3N2O2S and a molecular weight of 358.81 g/mol. Its IUPAC name is 2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
PubChem CID120725488
Molecular FormulaC13H18ClF3N2O2S
Molecular Weight358.81 g/mol
Exact Mass358.07
IUPAC Name2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
SMILESCC1NCCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1C.Cl
InChIInChI=1S/C13H17F3N2O2S.ClH/c1-9-10(2)18(8-7-17-9)21(19,20)12-6-4-3-5-11(12)13(14,15)16;/h3-6,9-10,17H,7-8H2,1-2H3;1H
InChIKeyDNSSZGNLQUWJDM-UHFFFAOYSA-N
XLogP2.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725529
2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride
CID 120725343
1-(2,5-difluorophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725989
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
1-(2,4-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725527
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 102788716
[5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582058
1-(2,4-dimethylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725689
4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
CID 103896734
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725578
N-butyl-2-(2,3-dimethylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 120725952

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride?
The IUPAC name of 2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride (CID 120725488) is 2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride?
The canonical SMILES for 2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride is CC1NCCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1C.Cl.
What is the InChIKey of 2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride?
The InChIKey is DNSSZGNLQUWJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S.ClH/c1-9-10(2)18(8-7-17-9)21(19,20)12-6-4-3-5-11(12)13(14,15)16;/h3-6,9-10,17H,7-8H2,1-2H3;1H.
What are the key properties of 2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride?
2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride has a molecular weight of 358.81 g/mol, XLogP of 2.50, 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-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 120725488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).