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

C21H23ClN2O2S — CID 39566324

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)CSCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H23ClN2O2S/c1-16-2-6-18(7-3-16)21(26)24-12-10-23(11-13-24)20(25)15-27-14-17-4-8-19(22)9-5-17/h2-9H,10-15H2,1H3
InChIKeyRQUWHMYFZRMZGT-UHFFFAOYSA-N
MW402.95 g/mol
LogP3.87
Rot. Bonds5

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

2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 39566324) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
PubChem CID39566324
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)CSCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H23ClN2O2S/c1-16-2-6-18(7-3-16)21(26)24-12-10-23(11-13-24)20(25)15-27-14-17-4-8-19(22)9-5-17/h2-9H,10-15H2,1H3
InChIKeyRQUWHMYFZRMZGT-UHFFFAOYSA-N
XLogP3.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone (CID 39566324) is 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone is Cc1ccc(C(=O)N2CCN(C(=O)CSCc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is RQUWHMYFZRMZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-16-2-6-18(7-3-16)21(26)24-12-10-23(11-13-24)20(25)15-27-14-17-4-8-19(22)9-5-17/h2-9H,10-15H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone?
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 402.95 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 39566324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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