N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide

C20H22FN3O4S2 — CID 35721645

IUPACN,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3F)o2)c1
InChIInChI=1S/C20H22FN3O4S2/c1-3-24(4-2)30(25,26)16-9-7-8-15(14-16)19-22-23-20(28-19)29-13-12-27-18-11-6-5-10-17(18)21/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyNPKYDTXIYXKZOQ-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.08
Rot. Bonds10

About N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide

N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 35721645) has the molecular formula C20H22FN3O4S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID35721645
Molecular FormulaC20H22FN3O4S2
Molecular Weight451.55 g/mol
Exact Mass451.10
IUPAC NameN,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3F)o2)c1
InChIInChI=1S/C20H22FN3O4S2/c1-3-24(4-2)30(25,26)16-9-7-8-15(14-16)19-22-23-20(28-19)29-13-12-27-18-11-6-5-10-17(18)21/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyNPKYDTXIYXKZOQ-UHFFFAOYSA-N
XLogP4.08
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16526369
N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 8661948
N,N-diethyl-3-[5-[3-(methylsulfamoyl)propylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 56528929
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940167
3-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 24589467
propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 7807654
2-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 55847875
N,N-diethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 13409705
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 43026018
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41152638
3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 8661950
3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 29154696

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 35721645) is N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3F)o2)c1.
What is the InChIKey of N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is NPKYDTXIYXKZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S2/c1-3-24(4-2)30(25,26)16-9-7-8-15(14-16)19-22-23-20(28-19)29-13-12-27-18-11-6-5-10-17(18)21/h5-11,14H,3-4,12-13H2,1-2H3.
What are the key properties of N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 35721645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).