N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide

C18H17N3O5S2 — CID 51963219

IUPACN-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSc1nnc([C@H]2COc3ccccc3O2)o1)c1ccccc1
InChIInChI=1S/C18H17N3O5S2/c22-28(23,13-6-2-1-3-7-13)19-10-11-27-18-21-20-17(26-18)16-12-24-14-8-4-5-9-15(14)25-16/h1-9,16,19H,10-12H2/t16-/m1/s1
InChIKeyAPRXNMZQLSFSLW-MRXNPFEDSA-N
MW419.48 g/mol
LogP2.65
Rot. Bonds7

About N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide

N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide (PubChem CID 51963219) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide
PubChem CID51963219
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC NameN-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSc1nnc([C@H]2COc3ccccc3O2)o1)c1ccccc1
InChIInChI=1S/C18H17N3O5S2/c22-28(23,13-6-2-1-3-7-13)19-10-11-27-18-21-20-17(26-18)16-12-24-14-8-4-5-9-15(14)25-16/h1-9,16,19H,10-12H2/t16-/m1/s1
InChIKeyAPRXNMZQLSFSLW-MRXNPFEDSA-N
XLogP2.65
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5090790
[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate
CID 4786385
2-(2,3-Dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 43031713
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 8218713
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 8218714
4-[2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide
CID 17504750
4-[2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide
CID 25655451
4-[2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide
CID 25655452
2-(2,3-Dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 51209152
2-(2,3-Dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 51209185
2-(2,3-Dihydro-1,4-benzodioxin-3-yl)-5-[2-(3-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 55664930
N-cyclohexyl-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2155885

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide (CID 51963219) is N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide is O=S(=O)(NCCSc1nnc([C@H]2COc3ccccc3O2)o1)c1ccccc1.
What is the InChIKey of N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide?
The InChIKey is APRXNMZQLSFSLW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c22-28(23,13-6-2-1-3-7-13)19-10-11-27-18-21-20-17(26-18)16-12-24-14-8-4-5-9-15(14)25-16/h1-9,16,19H,10-12H2/t16-/m1/s1.
What are the key properties of N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide?
N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide has a molecular weight of 419.48 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 51963219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).