1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine

C12H14BrF3N2O3S — CID 3579390

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C12H14BrF3N2O3S/c1-17-4-6-18(7-5-17)22(19,20)11-3-2-9(13)8-10(11)21-12(14,15)16/h2-3,8H,4-7H2,1H3
InChIKeyJJWQEJFNBUEVDT-UHFFFAOYSA-N
MW403.22 g/mol
LogP2.28
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine

1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine (PubChem CID 3579390) has the molecular formula C12H14BrF3N2O3S and a molecular weight of 403.22 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine
PubChem CID3579390
Molecular FormulaC12H14BrF3N2O3S
Molecular Weight403.22 g/mol
Exact Mass401.99
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C12H14BrF3N2O3S/c1-17-4-6-18(7-5-17)22(19,20)11-3-2-9(13)8-10(11)21-12(14,15)16/h2-3,8H,4-7H2,1H3
InChIKeyJJWQEJFNBUEVDT-UHFFFAOYSA-N
XLogP2.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine 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-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine (CID 3579390) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine is CN1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine?
The InChIKey is JJWQEJFNBUEVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O3S/c1-17-4-6-18(7-5-17)22(19,20)11-3-2-9(13)8-10(11)21-12(14,15)16/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine?
1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine has a molecular weight of 403.22 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-methylpiperazine is sourced from PubChem (CID 3579390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).