4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide

C22H15F2N3O4S2 — CID 11179271

IUPAC4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(CS(=O)(=O)c2nnc(Oc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H15F2N3O4S2/c23-16-5-9-18(10-6-16)25-20(28)15-3-1-14(2-4-15)13-33(29,30)22-27-26-21(32-22)31-19-11-7-17(24)8-12-19/h1-12H,13H2,(H,25,28)
InChIKeyPZYIDOHFSDUTQL-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.83
Rot. Bonds7

About 4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide

4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide (PubChem CID 11179271) has the molecular formula C22H15F2N3O4S2 and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide
PubChem CID11179271
Molecular FormulaC22H15F2N3O4S2
Molecular Weight487.51 g/mol
Exact Mass487.05
IUPAC Name4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(CS(=O)(=O)c2nnc(Oc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H15F2N3O4S2/c23-16-5-9-18(10-6-16)25-20(28)15-3-1-14(2-4-15)13-33(29,30)22-27-26-21(32-22)31-19-11-7-17(24)8-12-19/h1-12H,13H2,(H,25,28)
InChIKeyPZYIDOHFSDUTQL-UHFFFAOYSA-N
XLogP4.83
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide (CID 11179271) is 4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1ccc(CS(=O)(=O)c2nnc(Oc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is PZYIDOHFSDUTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O4S2/c23-16-5-9-18(10-6-16)25-20(28)15-3-1-14(2-4-15)13-33(29,30)22-27-26-21(32-22)31-19-11-7-17(24)8-12-19/h1-12H,13H2,(H,25,28).
What are the key properties of 4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide?
4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 487.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 11179271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).