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

C19H20BrN3O4S — CID 53056046

IUPAC4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccccc1OCc1nc(CCN(C)S(=O)(=O)c2ccc(Br)cc2)no1
InChIInChI=1S/C19H20BrN3O4S/c1-14-5-3-4-6-17(14)26-13-19-21-18(22-27-19)11-12-23(2)28(24,25)16-9-7-15(20)8-10-16/h3-10H,11-13H2,1-2H3
InChIKeyHGHITHYZCYAQQP-UHFFFAOYSA-N
MW466.36 g/mol
LogP3.58
Rot. Bonds8

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

4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 53056046) has the molecular formula C19H20BrN3O4S and a molecular weight of 466.36 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
PubChem CID53056046
Molecular FormulaC19H20BrN3O4S
Molecular Weight466.36 g/mol
Exact Mass465.04
IUPAC Name4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccccc1OCc1nc(CCN(C)S(=O)(=O)c2ccc(Br)cc2)no1
InChIInChI=1S/C19H20BrN3O4S/c1-14-5-3-4-6-17(14)26-13-19-21-18(22-27-19)11-12-23(2)28(24,25)16-9-7-15(20)8-10-16/h3-10H,11-13H2,1-2H3
InChIKeyHGHITHYZCYAQQP-UHFFFAOYSA-N
XLogP3.58
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,4-dimethyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056044
4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 53004688
N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]thiophene-2-sulfonamide
CID 53056055
N,2,5-trimethyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056053
4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
CID 26544444
N-[4-methyl-2-[methyl-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]sulfamoyl]phenyl]acetamide
CID 53056068
N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzenesulfonamide
CID 53056107
N-methyl-N-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 53055986
N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2-dimethylbenzenesulfonamide
CID 53056183
N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide
CID 53056077
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide (CID 53056046) is 4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide is Cc1ccccc1OCc1nc(CCN(C)S(=O)(=O)c2ccc(Br)cc2)no1.
What is the InChIKey of 4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is HGHITHYZCYAQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4S/c1-14-5-3-4-6-17(14)26-13-19-21-18(22-27-19)11-12-23(2)28(24,25)16-9-7-15(20)8-10-16/h3-10H,11-13H2,1-2H3.
What are the key properties of 4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide?
4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 466.36 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 53056046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).