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

C19H20BrN3O5S — CID 53004688

IUPAC4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(OCc2nc(CCN(C)S(=O)(=O)c3ccc(Br)cc3)no2)cc1
InChIInChI=1S/C19H20BrN3O5S/c1-23(29(24,25)17-9-3-14(20)4-10-17)12-11-18-21-19(28-22-18)13-27-16-7-5-15(26-2)6-8-16/h3-10H,11-13H2,1-2H3
InChIKeyCROBNNBGEPORNP-UHFFFAOYSA-N
MW482.36 g/mol
LogP3.28
Rot. Bonds9

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

4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide (PubChem CID 53004688) has the molecular formula C19H20BrN3O5S and a molecular weight of 482.36 g/mol. Its IUPAC name is 4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
PubChem CID53004688
Molecular FormulaC19H20BrN3O5S
Molecular Weight482.36 g/mol
Exact Mass481.03
IUPAC Name4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(OCc2nc(CCN(C)S(=O)(=O)c3ccc(Br)cc3)no2)cc1
InChIInChI=1S/C19H20BrN3O5S/c1-23(29(24,25)17-9-3-14(20)4-10-17)12-11-18-21-19(28-22-18)13-27-16-7-5-15(26-2)6-8-16/h3-10H,11-13H2,1-2H3
InChIKeyCROBNNBGEPORNP-UHFFFAOYSA-N
XLogP3.28
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide (CID 53004688) is 4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide is COc1ccc(OCc2nc(CCN(C)S(=O)(=O)c3ccc(Br)cc3)no2)cc1.
What is the InChIKey of 4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is CROBNNBGEPORNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5S/c1-23(29(24,25)17-9-3-14(20)4-10-17)12-11-18-21-19(28-22-18)13-27-16-7-5-15(26-2)6-8-16/h3-10H,11-13H2,1-2H3.
What are the key properties of 4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide?
4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 482.36 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 53004688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).