N-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide

C16H14BrN3O3S — CID 50823155

IUPACN-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2noc(-c3cccc(Br)c3)n2)cc1
InChIInChI=1S/C16H14BrN3O3S/c1-2-24(21,22)20-14-8-6-11(7-9-14)15-18-16(23-19-15)12-4-3-5-13(17)10-12/h3-10,20H,2H2,1H3
InChIKeyCBKQLTSHRGBVAJ-UHFFFAOYSA-N
MW408.28 g/mol
LogP3.93
Rot. Bonds5

About N-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide

N-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide (PubChem CID 50823155) has the molecular formula C16H14BrN3O3S and a molecular weight of 408.28 g/mol. Its IUPAC name is N-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
PubChem CID50823155
Molecular FormulaC16H14BrN3O3S
Molecular Weight408.28 g/mol
Exact Mass406.99
IUPAC NameN-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2noc(-c3cccc(Br)c3)n2)cc1
InChIInChI=1S/C16H14BrN3O3S/c1-2-24(21,22)20-14-8-6-11(7-9-14)15-18-16(23-19-15)12-4-3-5-13(17)10-12/h3-10,20H,2H2,1H3
InChIKeyCBKQLTSHRGBVAJ-UHFFFAOYSA-N
XLogP3.93
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide (CID 50823155) is N-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2noc(-c3cccc(Br)c3)n2)cc1.
What is the InChIKey of N-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide?
The InChIKey is CBKQLTSHRGBVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3S/c1-2-24(21,22)20-14-8-6-11(7-9-14)15-18-16(23-19-15)12-4-3-5-13(17)10-12/h3-10,20H,2H2,1H3.
What are the key properties of N-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide?
N-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide has a molecular weight of 408.28 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 50823155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).