2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C19H20ClFN2OS — CID 100520841

IUPAC2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSCc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20ClFN2OS/c20-16-7-6-15(18(21)12-16)13-25-14-19(24)23-10-8-22(9-11-23)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2
InChIKeyZILSMRFESJDHOY-UHFFFAOYSA-N
MW378.90 g/mol
LogP4.06
Rot. Bonds5

About 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 100520841) has the molecular formula C19H20ClFN2OS and a molecular weight of 378.90 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID100520841
Molecular FormulaC19H20ClFN2OS
Molecular Weight378.90 g/mol
Exact Mass378.10
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSCc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20ClFN2OS/c20-16-7-6-15(18(21)12-16)13-25-14-19(24)23-10-8-22(9-11-23)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2
InChIKeyZILSMRFESJDHOY-UHFFFAOYSA-N
XLogP4.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone 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-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 989122
3-(2,4-dichlorophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 68791115
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone
CID 126180006
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
2-(4-chloro-2-fluoroanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2486451
2-(4-chloro-2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 100751498
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 99824637
1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55914884
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 2090188
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 113218288

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 100520841) is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSCc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is ZILSMRFESJDHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2OS/c20-16-7-6-15(18(21)12-16)13-25-14-19(24)23-10-8-22(9-11-23)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 378.90 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 100520841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).