3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one

C16H15FN2O2S — CID 144680028

IUPAC3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one
SMILESO=C1OCCC1NSc1ccc(Nc2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FN2O2S/c17-11-1-3-12(4-2-11)18-13-5-7-14(8-6-13)22-19-15-9-10-21-16(15)20/h1-8,15,18-19H,9-10H2
InChIKeyQACFSJMJOWTSRP-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.48
Rot. Bonds5

About 3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one

3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one (PubChem CID 144680028) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one.

Molecular Properties

Compound Name3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one
PubChem CID144680028
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one
SMILESO=C1OCCC1NSc1ccc(Nc2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FN2O2S/c17-11-1-3-12(4-2-11)18-13-5-7-14(8-6-13)22-19-15-9-10-21-16(15)20/h1-8,15,18-19H,9-10H2
InChIKeyQACFSJMJOWTSRP-UHFFFAOYSA-N
XLogP3.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one?
The IUPAC name of 3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one (CID 144680028) is 3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one.
What is the SMILES notation for 3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one?
The canonical SMILES for 3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one is O=C1OCCC1NSc1ccc(Nc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one?
The InChIKey is QACFSJMJOWTSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c17-11-1-3-12(4-2-11)18-13-5-7-14(8-6-13)22-19-15-9-10-21-16(15)20/h1-8,15,18-19H,9-10H2.
What are the key properties of 3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one?
3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one has a molecular weight of 318.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluoroanilino)phenyl]sulfanylamino]oxolan-2-one is sourced from PubChem (CID 144680028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).