3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

C20H22ClFN2OS — CID 4988121

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSCc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClFN2OS/c21-19-4-2-1-3-16(19)15-26-14-9-20(25)24-12-10-23(11-13-24)18-7-5-17(22)6-8-18/h1-8H,9-15H2
InChIKeyASXALSXVIWAQNR-UHFFFAOYSA-N
MW392.93 g/mol
LogP4.45
Rot. Bonds6

About 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 4988121) has the molecular formula C20H22ClFN2OS and a molecular weight of 392.93 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID4988121
Molecular FormulaC20H22ClFN2OS
Molecular Weight392.93 g/mol
Exact Mass392.11
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSCc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClFN2OS/c21-19-4-2-1-3-16(19)15-26-14-9-20(25)24-12-10-23(11-13-24)18-7-5-17(22)6-8-18/h1-8H,9-15H2
InChIKeyASXALSXVIWAQNR-UHFFFAOYSA-N
XLogP4.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 71612302
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CID 486674
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CID 1488335
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CID 3142633
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CID 3235741
CID 3235741
CID 3440654
CID 3440654
CID 3567687
CID 3567687
CID 4119948
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CID 4177185
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CID 4219379
CID 4219379

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 4988121) is 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is O=C(CCSCc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is ASXALSXVIWAQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2OS/c21-19-4-2-1-3-16(19)15-26-14-9-20(25)24-12-10-23(11-13-24)18-7-5-17(22)6-8-18/h1-8H,9-15H2.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 392.93 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4988121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).