4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide

C20H20FN3O4S2 — CID 44921691

IUPAC4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide
SMILESO=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nnc(CCSc2ccccc2)o1
InChIInChI=1S/C20H20FN3O4S2/c21-15-8-10-17(11-9-15)30(26,27)14-4-7-18(25)22-20-24-23-19(28-20)12-13-29-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-14H2,(H,22,24,25)
InChIKeyMONBUXMSOWQFEL-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.74
Rot. Bonds10

About 4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide

4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide (PubChem CID 44921691) has the molecular formula C20H20FN3O4S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide
PubChem CID44921691
Molecular FormulaC20H20FN3O4S2
Molecular Weight449.53 g/mol
Exact Mass449.09
IUPAC Name4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide
SMILESO=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nnc(CCSc2ccccc2)o1
InChIInChI=1S/C20H20FN3O4S2/c21-15-8-10-17(11-9-15)30(26,27)14-4-7-18(25)22-20-24-23-19(28-20)12-13-29-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-14H2,(H,22,24,25)
InChIKeyMONBUXMSOWQFEL-UHFFFAOYSA-N
XLogP3.74
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide (CID 44921691) is 4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide is O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nnc(CCSc2ccccc2)o1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide?
The InChIKey is MONBUXMSOWQFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S2/c21-15-8-10-17(11-9-15)30(26,27)14-4-7-18(25)22-20-24-23-19(28-20)12-13-29-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-14H2,(H,22,24,25).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide?
4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide has a molecular weight of 449.53 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide is sourced from PubChem (CID 44921691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).