1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine

C12H14BrF3N2O2S — CID 90313403

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C12H14BrF3N2O2S/c1-17-4-6-18(7-5-17)21(19,20)11-8-9(12(14,15)16)2-3-10(11)13/h2-3,8H,4-7H2,1H3
InChIKeyUULLPENDSAQYAV-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.40
Rot. Bonds2

About 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine

1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine (PubChem CID 90313403) has the molecular formula C12H14BrF3N2O2S and a molecular weight of 387.22 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
PubChem CID90313403
Molecular FormulaC12H14BrF3N2O2S
Molecular Weight387.22 g/mol
Exact Mass385.99
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C12H14BrF3N2O2S/c1-17-4-6-18(7-5-17)21(19,20)11-8-9(12(14,15)16)2-3-10(11)13/h2-3,8H,4-7H2,1H3
InChIKeyUULLPENDSAQYAV-UHFFFAOYSA-N
XLogP2.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-bromo-5-(trifluoromethyl)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

Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
CID 68630923
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 10566988
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-methylpiperazine
CID 48944297
1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 2468104
4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid
CID 123521313
1-(2,5-dibromophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 60640129
4-bromo-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 24637915
(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 119265739
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine
CID 86937189
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 113349608

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine (CID 90313403) is 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine is CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CC1.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
The InChIKey is UULLPENDSAQYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2S/c1-17-4-6-18(7-5-17)21(19,20)11-8-9(12(14,15)16)2-3-10(11)13/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine has a molecular weight of 387.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine is sourced from PubChem (CID 90313403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).