2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone

C19H20Cl2N2OS — CID 4119948

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20Cl2N2OS/c20-16-5-7-17(8-6-16)22-9-11-23(12-10-22)19(24)14-25-13-15-3-1-2-4-18(15)21/h1-8H,9-14H2
InChIKeyJELQKXZYTIPBLB-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.58
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone

2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 4119948) has the molecular formula C19H20Cl2N2OS and a molecular weight of 395.36 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID4119948
Molecular FormulaC19H20Cl2N2OS
Molecular Weight395.36 g/mol
Exact Mass394.07
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20Cl2N2OS/c20-16-5-7-17(8-6-16)22-9-11-23(12-10-22)19(24)14-25-13-15-3-1-2-4-18(15)21/h1-8H,9-14H2
InChIKeyJELQKXZYTIPBLB-UHFFFAOYSA-N
XLogP4.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone (CID 4119948) is 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone is O=C(CSCc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is JELQKXZYTIPBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2OS/c20-16-5-7-17(8-6-16)22-9-11-23(12-10-22)19(24)14-25-13-15-3-1-2-4-18(15)21/h1-8H,9-14H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 395.36 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4119948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).