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

C21H21N5O4S2 — CID 651687

IUPACN,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1
InChIInChI=1S/C21H21N5O4S2/c1-3-26(4-2)32(27,28)17-12-10-16(11-13-17)20-24-25-21(30-20)31-14-18-22-23-19(29-18)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3
InChIKeyGPKJPOBHBRFCCX-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.11
Rot. Bonds9

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

N,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 651687) has the molecular formula C21H21N5O4S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is N,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID651687
Molecular FormulaC21H21N5O4S2
Molecular Weight471.56 g/mol
Exact Mass471.10
IUPAC NameN,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1
InChIInChI=1S/C21H21N5O4S2/c1-3-26(4-2)32(27,28)17-12-10-16(11-13-17)20-24-25-21(30-20)31-14-18-22-23-19(29-18)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3
InChIKeyGPKJPOBHBRFCCX-UHFFFAOYSA-N
XLogP4.11
TPSA115.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[5-(2-Phenylethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 153526874
4-(5-Cyclohexyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 153526881
N,N-Diethyl-4-[5-(5-p-tolyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 647628
N,N-Diethyl-4-[5-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 647790
2-(4-Methyl-benzylsulfanyl)-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazole
CID 648399
{5-[4-(Piperidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid methyl ester
CID 648859
1-(2-Fluoro-phenyl)-2-{5-[4-(morpholine-4-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-ethanone
CID 650831
(5-{4-[(Thiophen-2-ylmethyl)-sulfamoyl]-phenyl}-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid methyl ester
CID 654710
4-(5-Ethylsulfanyl-[1,3,4]oxadiazol-2-yl)-N-thiophen-2-ylmethyl-benzenesulfonamide
CID 654811
2-Phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 656023
N,N-Diethyl-4-(5-methylsulfanyl-[1,3,4]oxadiazol-2-yl)-benzenesulfonamide
CID 860211
1,1-Dioxido-1-benzothien-3-yl 5-phenyl-1,3,4-oxadiazol-2-yl sulfide
CID 890649

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 651687) is N,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1.
What is the InChIKey of N,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is GPKJPOBHBRFCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S2/c1-3-26(4-2)32(27,28)17-12-10-16(11-13-17)20-24-25-21(30-20)31-14-18-22-23-19(29-18)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3.
What are the key properties of N,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 471.56 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 651687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).