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

C20H23N3O3S2 — CID 8661948

IUPACN,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCc3ccccc3)o2)c1
InChIInChI=1S/C20H23N3O3S2/c1-3-23(4-2)28(24,25)18-12-8-11-17(15-18)19-21-22-20(26-19)27-14-13-16-9-6-5-7-10-16/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyPAQRPAPJGWAZNK-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.10
Rot. Bonds9

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

N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 8661948) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID8661948
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC NameN,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCc3ccccc3)o2)c1
InChIInChI=1S/C20H23N3O3S2/c1-3-23(4-2)28(24,25)18-12-8-11-17(15-18)19-21-22-20(26-19)27-14-13-16-9-6-5-7-10-16/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyPAQRPAPJGWAZNK-UHFFFAOYSA-N
XLogP4.10
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
N,N-diethyl-3-[5-[3-(methylsulfamoyl)propylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 56528929
N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 35721645
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41152638
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 43026018
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16526369
propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 7807654
2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 858898
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-phenylpropanamide
CID 3927125
3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 8661950

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 8661948) is N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCc3ccccc3)o2)c1.
What is the InChIKey of N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is PAQRPAPJGWAZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-3-23(4-2)28(24,25)18-12-8-11-17(15-18)19-21-22-20(26-19)27-14-13-16-9-6-5-7-10-16/h5-12,15H,3-4,13-14H2,1-2H3.
What are the key properties of N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 417.56 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 8661948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).