N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide

C20H22ClN3O4S — CID 53004680

IUPACN-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C)CCc2noc(COc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C20H22ClN3O4S/c1-14-4-5-15(2)18(12-14)29(25,26)24(3)11-10-19-22-20(28-23-19)13-27-17-8-6-16(21)7-9-17/h4-9,12H,10-11,13H2,1-3H3
InChIKeyGUABFMQAAQHCFG-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.78
Rot. Bonds8

About N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide

N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide (PubChem CID 53004680) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide
PubChem CID53004680
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C)CCc2noc(COc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C20H22ClN3O4S/c1-14-4-5-15(2)18(12-14)29(25,26)24(3)11-10-19-22-20(28-23-19)13-27-17-8-6-16(21)7-9-17/h4-9,12H,10-11,13H2,1-3H3
InChIKeyGUABFMQAAQHCFG-UHFFFAOYSA-N
XLogP3.78
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,2,5-trimethyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056053
N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide
CID 53055967
N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2-dimethylbenzenesulfonamide
CID 53056183
N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzenesulfonamide
CID 53056107
2-fluoro-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 53056200
N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide
CID 53055730
N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056102
3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 53056194
N-[4-methyl-2-[methyl-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]sulfamoyl]phenyl]acetamide
CID 53056068
4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 53004688
N-[2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2,5-trimethylbenzenesulfonamide
CID 53055789
N,4-dimethyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056044

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide (CID 53004680) is N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(C)CCc2noc(COc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide?
The InChIKey is GUABFMQAAQHCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-14-4-5-15(2)18(12-14)29(25,26)24(3)11-10-19-22-20(28-23-19)13-27-17-8-6-16(21)7-9-17/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide?
N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide has a molecular weight of 435.93 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 53004680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).