4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C23H26F3N3O4S — CID 24686800

IUPAC4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H26F3N3O4S/c1-17-5-7-20(8-6-17)34(32,33)29-13-11-28(12-14-29)22(31)10-9-21(30)27-16-18-3-2-4-19(15-18)23(24,25)26/h2-8,15H,9-14,16H2,1H3,(H,27,30)
InChIKeyOTGRGJQAWRRRPG-UHFFFAOYSA-N
MW497.54 g/mol
LogP2.94
Rot. Bonds7

About 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 24686800) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID24686800
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC Name4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H26F3N3O4S/c1-17-5-7-20(8-6-17)34(32,33)29-13-11-28(12-14-29)22(31)10-9-21(30)27-16-18-3-2-4-19(15-18)23(24,25)26/h2-8,15H,9-14,16H2,1H3,(H,27,30)
InChIKeyOTGRGJQAWRRRPG-UHFFFAOYSA-N
XLogP2.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide 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 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 24686800) is 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is OTGRGJQAWRRRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-17-5-7-20(8-6-17)34(32,33)29-13-11-28(12-14-29)22(31)10-9-21(30)27-16-18-3-2-4-19(15-18)23(24,25)26/h2-8,15H,9-14,16H2,1H3,(H,27,30).
What are the key properties of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 497.54 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 24686800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).