(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one

C15H18ClFN2O2S — CID 94413455

IUPAC(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H18ClFN2O2S/c1-10(22-2)14(20)18-5-7-19(8-6-18)15(21)12-4-3-11(17)9-13(12)16/h3-4,9-10H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyLHRBHHWBHJCRBY-JTQLQIEISA-N
MW344.84 g/mol
LogP2.52
Rot. Bonds3

About (2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one

(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 94413455) has the molecular formula C15H18ClFN2O2S and a molecular weight of 344.84 g/mol. Its IUPAC name is (2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID94413455
Molecular FormulaC15H18ClFN2O2S
Molecular Weight344.84 g/mol
Exact Mass344.08
IUPAC Name(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H18ClFN2O2S/c1-10(22-2)14(20)18-5-7-19(8-6-18)15(21)12-4-3-11(17)9-13(12)16/h3-4,9-10H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyLHRBHHWBHJCRBY-JTQLQIEISA-N
XLogP2.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one 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

(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]pentan-1-one
CID 119307835
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120988113
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide
CID 47088374
1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 51129279
[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 63395300
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120790448
4-(2-chloro-4-fluorobenzoyl)-1-methylpiperazin-2-one
CID 25269089
(2-chloro-4-fluorophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 55548039
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 119307828
[2-(1-aminoethyl)morpholin-4-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 86780110

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one (CID 94413455) is (2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one is CS[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of (2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is LHRBHHWBHJCRBY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18ClFN2O2S/c1-10(22-2)14(20)18-5-7-19(8-6-18)15(21)12-4-3-11(17)9-13(12)16/h3-4,9-10H,5-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one?
(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 344.84 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 94413455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).