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

C20H22ClN3O4S — CID 53055967

IUPACN-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide
SMILESCCc1ccccc1S(=O)(=O)N(C)CCc1noc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H22ClN3O4S/c1-3-15-6-4-5-7-18(15)29(25,26)24(2)13-12-19-22-20(28-23-19)14-27-17-10-8-16(21)9-11-17/h4-11H,3,12-14H2,1-2H3
InChIKeyIUNVVYOULVJPKJ-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.73
Rot. Bonds9

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

N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide (PubChem CID 53055967) 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]-2-ethyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide
PubChem CID53055967
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide
SMILESCCc1ccccc1S(=O)(=O)N(C)CCc1noc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H22ClN3O4S/c1-3-15-6-4-5-7-18(15)29(25,26)24(2)13-12-19-22-20(28-23-19)14-27-17-10-8-16(21)9-11-17/h4-11H,3,12-14H2,1-2H3
InChIKeyIUNVVYOULVJPKJ-UHFFFAOYSA-N
XLogP3.73
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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,2,5-trimethylbenzenesulfonamide
CID 53004680
N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2-dimethylbenzenesulfonamide
CID 53056183
N-methyl-N-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 53055986
3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 53056194
4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 53004688
1-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-(2-methylphenyl)urea
CID 53055221
N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide
CID 53055730
N,2,5-trimethyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056053
N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzenesulfonamide
CID 53056107
N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056102
N-methyl-N-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]-2-phenylacetamide
CID 50765647

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide (CID 53055967) is N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide is CCc1ccccc1S(=O)(=O)N(C)CCc1noc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide?
The InChIKey is IUNVVYOULVJPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-3-15-6-4-5-7-18(15)29(25,26)24(2)13-12-19-22-20(28-23-19)14-27-17-10-8-16(21)9-11-17/h4-11H,3,12-14H2,1-2H3.
What are the key properties of N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide?
N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide has a molecular weight of 435.93 g/mol, XLogP of 3.73, 9 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]-2-ethyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 53055967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).