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

C20H23N3O4S2 — CID 2080328

IUPACN,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3)o2)c1
InChIInChI=1S/C20H23N3O4S2/c1-3-23(4-2)29(24,25)18-12-8-9-16(15-18)19-21-22-20(27-19)28-14-13-26-17-10-6-5-7-11-17/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyMBAVXGNIVFYBIB-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.94
Rot. Bonds10

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

N,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 2080328) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID2080328
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC NameN,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3)o2)c1
InChIInChI=1S/C20H23N3O4S2/c1-3-23(4-2)29(24,25)18-12-8-9-16(15-18)19-21-22-20(27-19)28-14-13-26-17-10-6-5-7-11-17/h5-12,15H,3-4,13-14H2,1-2H3
InChIKeyMBAVXGNIVFYBIB-UHFFFAOYSA-N
XLogP3.94
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 2080328) is N,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3)o2)c1.
What is the InChIKey of N,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is MBAVXGNIVFYBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-3-23(4-2)29(24,25)18-12-8-9-16(15-18)19-21-22-20(27-19)28-14-13-26-17-10-6-5-7-11-17/h5-12,15H,3-4,13-14H2,1-2H3.
What are the key properties of N,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 433.56 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 2080328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).