3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

C17H23N3O5S2 — CID 8661950

IUPAC3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC[C@H]3CCOCO3)o2)c1
InChIInChI=1S/C17H23N3O5S2/c1-3-20(4-2)27(21,22)15-7-5-6-13(10-15)16-18-19-17(25-16)26-11-14-8-9-23-12-24-14/h5-7,10,14H,3-4,8-9,11-12H2,1-2H3/t14-/m1/s1
InChIKeyGMUZLQLIVVZZDQ-CQSZACIVSA-N
MW413.52 g/mol
LogP2.62
Rot. Bonds8

About 3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 8661950) has the molecular formula C17H23N3O5S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
PubChem CID8661950
Molecular FormulaC17H23N3O5S2
Molecular Weight413.52 g/mol
Exact Mass413.11
IUPAC Name3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC[C@H]3CCOCO3)o2)c1
InChIInChI=1S/C17H23N3O5S2/c1-3-20(4-2)27(21,22)15-7-5-6-13(10-15)16-18-19-17(25-16)26-11-14-8-9-23-12-24-14/h5-7,10,14H,3-4,8-9,11-12H2,1-2H3/t14-/m1/s1
InChIKeyGMUZLQLIVVZZDQ-CQSZACIVSA-N
XLogP2.62
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 9362419
N,N-diethyl-3-[5-[3-(methylsulfamoyl)propylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 56528929
3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 41001029
3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 29154696
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
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-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 25338845
N,N-diethyl-3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 35721645
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16526369

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (CID 8661950) is 3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC[C@H]3CCOCO3)o2)c1.
What is the InChIKey of 3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is GMUZLQLIVVZZDQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3O5S2/c1-3-20(4-2)27(21,22)15-7-5-6-13(10-15)16-18-19-17(25-16)26-11-14-8-9-23-12-24-14/h5-7,10,14H,3-4,8-9,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of 3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 413.52 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 8661950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).