3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

C20H22ClN3O4S2 — CID 16526369

IUPAC3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3cccc(Cl)c3)o2)c1
InChIInChI=1S/C20H22ClN3O4S2/c1-3-24(4-2)30(25,26)18-10-5-7-15(13-18)19-22-23-20(28-19)29-12-11-27-17-9-6-8-16(21)14-17/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyLLOZGIQYKMZTCX-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.59
Rot. Bonds10

About 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 16526369) has the molecular formula C20H22ClN3O4S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
PubChem CID16526369
Molecular FormulaC20H22ClN3O4S2
Molecular Weight468.00 g/mol
Exact Mass467.07
IUPAC Name3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3cccc(Cl)c3)o2)c1
InChIInChI=1S/C20H22ClN3O4S2/c1-3-24(4-2)30(25,26)18-10-5-7-15(13-18)19-22-23-20(28-19)29-12-11-27-17-9-6-8-16(21)14-17/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyLLOZGIQYKMZTCX-UHFFFAOYSA-N
XLogP4.59
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.59
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

N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 35721645
N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 8661948
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940167
N,N-diethyl-3-[5-[3-(methylsulfamoyl)propylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 56528929
2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777738
propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 7807654
3-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 24589467
N,N-diethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 13409705
3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 8661950
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 43026018
3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 41001029
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41152638

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (CID 16526369) is 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3cccc(Cl)c3)o2)c1.
What is the InChIKey of 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is LLOZGIQYKMZTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S2/c1-3-24(4-2)30(25,26)18-10-5-7-15(13-18)19-22-23-20(28-19)29-12-11-27-17-9-6-8-16(21)14-17/h5-10,13-14H,3-4,11-12H2,1-2H3.
What are the key properties of 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 468.00 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 16526369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).