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

C22H23N5O4S2 — CID 647628

IUPACN,N-diethyl-4-[5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(C)cc4)o3)o2)cc1
InChIInChI=1S/C22H23N5O4S2/c1-4-27(5-2)33(28,29)18-12-10-17(11-13-18)21-25-26-22(31-21)32-14-19-23-24-20(30-19)16-8-6-15(3)7-9-16/h6-13H,4-5,14H2,1-3H3
InChIKeyIRUCMXHJWHEYOH-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.42
Rot. Bonds9

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

N,N-diethyl-4-[5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 647628) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N,N-diethyl-4-[5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID647628
Molecular FormulaC22H23N5O4S2
Molecular Weight485.59 g/mol
Exact Mass485.12
IUPAC NameN,N-diethyl-4-[5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(C)cc4)o3)o2)cc1
InChIInChI=1S/C22H23N5O4S2/c1-4-27(5-2)33(28,29)18-12-10-17(11-13-18)21-25-26-22(31-21)32-14-19-23-24-20(30-19)16-8-6-15(3)7-9-16/h6-13H,4-5,14H2,1-3H3
InChIKeyIRUCMXHJWHEYOH-UHFFFAOYSA-N
XLogP4.42
TPSA115.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 647628) is N,N-diethyl-4-[5-[[5-(4-methylphenyl)-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-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(C)cc4)o3)o2)cc1.
What is the InChIKey of N,N-diethyl-4-[5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is IRUCMXHJWHEYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-4-27(5-2)33(28,29)18-12-10-17(11-13-18)21-25-26-22(31-21)32-14-19-23-24-20(30-19)16-8-6-15(3)7-9-16/h6-13H,4-5,14H2,1-3H3.
What are the key properties of N,N-diethyl-4-[5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-4-[5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 485.59 g/mol, XLogP of 4.42, 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-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 647628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).