sulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate

C23H22FN3O2S — CID 89133384

IUPACsulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate
SMILESCN1CCN(c2cc(-c3ccc(F)cc3)cc(-c3ccc(C(=O)OS)cc3)n2)CC1
InChIInChI=1S/C23H22FN3O2S/c1-26-10-12-27(13-11-26)22-15-19(16-6-8-20(24)9-7-16)14-21(25-22)17-2-4-18(5-3-17)23(28)29-30/h2-9,14-15,30H,10-13H2,1H3
InChIKeyZKSBZGMUDWAOOL-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.31
Rot. Bonds4

About sulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate

sulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate (PubChem CID 89133384) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is sulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Namesulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate
PubChem CID89133384
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Namesulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate
SMILESCN1CCN(c2cc(-c3ccc(F)cc3)cc(-c3ccc(C(=O)OS)cc3)n2)CC1
InChIInChI=1S/C23H22FN3O2S/c1-26-10-12-27(13-11-26)22-15-19(16-6-8-20(24)9-7-16)14-21(25-22)17-2-4-18(5-3-17)23(28)29-30/h2-9,14-15,30H,10-13H2,1H3
InChIKeyZKSBZGMUDWAOOL-UHFFFAOYSA-N
XLogP4.31
TPSA45.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate?
The IUPAC name of sulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate (CID 89133384) is sulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate.
What is the SMILES notation for sulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate?
The canonical SMILES for sulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate is CN1CCN(c2cc(-c3ccc(F)cc3)cc(-c3ccc(C(=O)OS)cc3)n2)CC1.
What is the InChIKey of sulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate?
The InChIKey is ZKSBZGMUDWAOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-26-10-12-27(13-11-26)22-15-19(16-6-8-20(24)9-7-16)14-21(25-22)17-2-4-18(5-3-17)23(28)29-30/h2-9,14-15,30H,10-13H2,1H3.
What are the key properties of sulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate?
sulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate has a molecular weight of 423.51 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 4-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]benzoate is sourced from PubChem (CID 89133384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).