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

C21H23N3O5S2 — CID 645023

IUPACN,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-4-24(5-2)31(26,27)18-12-8-16(9-13-18)20-22-23-21(29-20)30-14-19(25)15-6-10-17(28-3)11-7-15/h6-13H,4-5,14H2,1-3H3
InChIKeyRJXPIRLXKYVBFH-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.75
Rot. Bonds10

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

N,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 645023) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID645023
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC NameN,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-4-24(5-2)31(26,27)18-12-8-16(9-13-18)20-22-23-21(29-20)30-14-19(25)15-6-10-17(28-3)11-7-15/h6-13H,4-5,14H2,1-3H3
InChIKeyRJXPIRLXKYVBFH-UHFFFAOYSA-N
XLogP3.75
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-Methyl-benzylsulfanyl)-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazole
CID 648399
2-[5-(3,5-Dimethyl-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(4-methoxy-phenyl)-ethanone
CID 648707
1-(2-Fluoro-phenyl)-2-{5-[4-(morpholine-4-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-ethanone
CID 650831
1-(4-Methoxy-phenyl)-2-{5-[4-(morpholine-4-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-ethanone
CID 653411
N,N-diethyl-3-[5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2079942
N,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2080328
N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2087304
N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2087340
3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 2366453
4-(dimethylsulfamoyl)-N-[[5-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 18562159
2-(4-Methoxyphenyl)-5-[1-(phenylsulfonyl)-4-piperidyl]-1,3,4-oxadiazole
CID 20867408
[4-(1,3,4-Oxadiazol-2-yl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 24983156

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 645023) is N,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1.
What is the InChIKey of N,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is RJXPIRLXKYVBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-4-24(5-2)31(26,27)18-12-8-16(9-13-18)20-22-23-21(29-20)30-14-19(25)15-6-10-17(28-3)11-7-15/h6-13H,4-5,14H2,1-3H3.
What are the key properties of N,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 461.57 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 645023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).