(2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C19H19F3N2O3S2 — CID 4807248

IUPAC(2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H19F3N2O3S2/c1-28-16-8-4-2-6-14(16)18(25)23-10-12-24(13-11-23)29(26,27)17-9-5-3-7-15(17)19(20,21)22/h2-9H,10-13H2,1H3
InChIKeyRKQBXGQAZYNNKO-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.57
Rot. Bonds4

About (2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 4807248) has the molecular formula C19H19F3N2O3S2 and a molecular weight of 444.50 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID4807248
Molecular FormulaC19H19F3N2O3S2
Molecular Weight444.50 g/mol
Exact Mass444.08
IUPAC Name(2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H19F3N2O3S2/c1-28-16-8-4-2-6-14(16)18(25)23-10-12-24(13-11-23)29(26,27)17-9-5-3-7-15(17)19(20,21)22/h2-9H,10-13H2,1H3
InChIKeyRKQBXGQAZYNNKO-UHFFFAOYSA-N
XLogP3.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone 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

(2-methylfuran-3-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8814511
[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293300
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 4807363
(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4812279
[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 26267145
[(1S,2R)-2-methylcyclopropyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925234
N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 2462700
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 38117950
N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide
CID 9204189
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 26203550
N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide
CID 55627241

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 4807248) is (2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is CSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of (2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is RKQBXGQAZYNNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S2/c1-28-16-8-4-2-6-14(16)18(25)23-10-12-24(13-11-23)29(26,27)17-9-5-3-7-15(17)19(20,21)22/h2-9H,10-13H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 444.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 4807248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).