2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide

C23H28FN3O3S — CID 652925

IUPAC2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CS(=O)CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C23H28FN3O3S/c1-16-12-17(2)23(18(3)13-16)25-21(28)14-31(30)15-22(29)27-10-8-26(9-11-27)20-6-4-19(24)5-7-20/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,25,28)
InChIKeyYLRRLGOVCRYBIR-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.79
Rot. Bonds6

About 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide

2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 652925) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID652925
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CS(=O)CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C23H28FN3O3S/c1-16-12-17(2)23(18(3)13-16)25-21(28)14-31(30)15-22(29)27-10-8-26(9-11-27)20-6-4-19(24)5-7-20/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,25,28)
InChIKeyYLRRLGOVCRYBIR-UHFFFAOYSA-N
XLogP2.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide with MolForge

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Related Compounds

N-[4-(4-Acetylpiperazin-1-Yl)benzyl]-N-(2-Methylpropyl)-1-Phenylmethanesulfonamide
CID 86346645
Gne-3500
CID 122379290
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide
CID 71612420
N-[4-(4-Acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutyl-C-phenyl-methanesulfonamide
CID 71612421
N-(4-(4-acetylpiperazin-1-yl)benzyl)-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 86690646
N-(4-(4-acetylpiperazin-1-yl)benzyl)-N-tert-butyl-1-phenylmethanesulfonamide
CID 86690653
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(3-fluorophenyl)methanesulfonamide
CID 89659214
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-2-phenylethanesulfonamide
CID 89659363
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-ethyl-1-phenylmethanesulfonamide
CID 89659369
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-propylmethanesulfonamide
CID 89659412
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-propan-2-ylmethanesulfonamide
CID 89659415
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(4-fluorophenyl)methanesulfonamide
CID 89701097

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide (CID 652925) is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CS(=O)CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is YLRRLGOVCRYBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-16-12-17(2)23(18(3)13-16)25-21(28)14-31(30)15-22(29)27-10-8-26(9-11-27)20-6-4-19(24)5-7-20/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,25,28).
What are the key properties of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide?
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 445.56 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 652925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).