1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride

C12H16Cl2F3N2O2S+ — CID 45479738

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C12H14ClF3N2O2S.ClH/c1-17-4-6-18(7-5-17)21(19,20)9-2-3-11(13)10(8-9)12(14,15)16;/h2-3,8H,4-7H2,1H3;1H/p+1
InChIKeyXDCUOGNUFOAZDX-UHFFFAOYSA-O
MW380.24 g/mol
LogP1.30
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride (PubChem CID 45479738) has the molecular formula C12H16Cl2F3N2O2S+ and a molecular weight of 380.24 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride
PubChem CID45479738
Molecular FormulaC12H16Cl2F3N2O2S+
Molecular Weight380.24 g/mol
Exact Mass379.03
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C12H14ClF3N2O2S.ClH/c1-17-4-6-18(7-5-17)21(19,20)9-2-3-11(13)10(8-9)12(14,15)16;/h2-3,8H,4-7H2,1H3;1H/p+1
InChIKeyXDCUOGNUFOAZDX-UHFFFAOYSA-O
XLogP1.30
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride (CID 45479738) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride is C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.Cl.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride?
The InChIKey is XDCUOGNUFOAZDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14ClF3N2O2S.ClH/c1-17-4-6-18(7-5-17)21(19,20)9-2-3-11(13)10(8-9)12(14,15)16;/h2-3,8H,4-7H2,1H3;1H/p+1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride has a molecular weight of 380.24 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazin-4-ium;hydrochloride is sourced from PubChem (CID 45479738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).