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

C20H22ClN3O6S — CID 53056194

IUPAC3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(OCc2nc(CCN(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)no2)cc1
InChIInChI=1S/C20H22ClN3O6S/c1-24(31(25,26)16-8-9-18(28-3)17(21)12-16)11-10-19-22-20(30-23-19)13-29-15-6-4-14(27-2)5-7-15/h4-9,12H,10-11,13H2,1-3H3
InChIKeyXTWFQQCIIYDRKV-UHFFFAOYSA-N
MW467.93 g/mol
LogP3.18
Rot. Bonds10

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

3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide (PubChem CID 53056194) has the molecular formula C20H22ClN3O6S and a molecular weight of 467.93 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
PubChem CID53056194
Molecular FormulaC20H22ClN3O6S
Molecular Weight467.93 g/mol
Exact Mass467.09
IUPAC Name3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(OCc2nc(CCN(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)no2)cc1
InChIInChI=1S/C20H22ClN3O6S/c1-24(31(25,26)16-8-9-18(28-3)17(21)12-16)11-10-19-22-20(30-23-19)13-29-15-6-4-14(27-2)5-7-15/h4-9,12H,10-11,13H2,1-3H3
InChIKeyXTWFQQCIIYDRKV-UHFFFAOYSA-N
XLogP3.18
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 53004688
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-methyl-N-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 53055986
N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide
CID 53004680
4-methoxy-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 129485750
N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-2-ethyl-N-methylbenzenesulfonamide
CID 53055967
N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056102
N,4-dimethyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056044
N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide
CID 53056077
4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056046

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide (CID 53056194) is 3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide is COc1ccc(OCc2nc(CCN(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)no2)cc1.
What is the InChIKey of 3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is XTWFQQCIIYDRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6S/c1-24(31(25,26)16-8-9-18(28-3)17(21)12-16)11-10-19-22-20(30-23-19)13-29-15-6-4-14(27-2)5-7-15/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide?
3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 467.93 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 53056194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).