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

C21H25N3O4S2 — CID 2079942

IUPACN,N-diethyl-3-[5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3C)o2)c1
InChIInChI=1S/C21H25N3O4S2/c1-4-24(5-2)30(25,26)18-11-8-10-17(15-18)20-22-23-21(28-20)29-14-13-27-19-12-7-6-9-16(19)3/h6-12,15H,4-5,13-14H2,1-3H3
InChIKeyRIJREDFJPNNFFC-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.25
Rot. Bonds10

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

N,N-diethyl-3-[5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 2079942) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N,N-diethyl-3-[5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID2079942
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC NameN,N-diethyl-3-[5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3C)o2)c1
InChIInChI=1S/C21H25N3O4S2/c1-4-24(5-2)30(25,26)18-11-8-10-17(15-18)20-22-23-21(28-20)29-14-13-27-19-12-7-6-9-16(19)3/h6-12,15H,4-5,13-14H2,1-3H3
InChIKeyRIJREDFJPNNFFC-UHFFFAOYSA-N
XLogP4.25
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.25
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-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 2079942) is N,N-diethyl-3-[5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3C)o2)c1.
What is the InChIKey of N,N-diethyl-3-[5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is RIJREDFJPNNFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-4-24(5-2)30(25,26)18-11-8-10-17(15-18)20-22-23-21(28-20)29-14-13-27-19-12-7-6-9-16(19)3/h6-12,15H,4-5,13-14H2,1-3H3.
What are the key properties of N,N-diethyl-3-[5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-3-[5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 447.58 g/mol, XLogP of 4.25, 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-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 2079942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).