2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole

C18H17BrN2O3S2 — CID 24577901

IUPAC2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SCCS(=O)(=O)c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C18H17BrN2O3S2/c1-12-9-13(2)11-14(10-12)17-20-21-18(24-17)25-7-8-26(22,23)16-5-3-15(19)4-6-16/h3-6,9-11H,7-8H2,1-2H3
InChIKeyCXABEYMRTNGRNG-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.68
Rot. Bonds6

About 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole

2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole (PubChem CID 24577901) has the molecular formula C18H17BrN2O3S2 and a molecular weight of 453.38 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
PubChem CID24577901
Molecular FormulaC18H17BrN2O3S2
Molecular Weight453.38 g/mol
Exact Mass451.99
IUPAC Name2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SCCS(=O)(=O)c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C18H17BrN2O3S2/c1-12-9-13(2)11-14(10-12)17-20-21-18(24-17)25-7-8-26(22,23)16-5-3-15(19)4-6-16/h3-6,9-11H,7-8H2,1-2H3
InChIKeyCXABEYMRTNGRNG-UHFFFAOYSA-N
XLogP4.68
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 18130345
2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine
CID 43037018
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 43976775
2-(3,5-dimethylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 60515408
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
2-(2-methylsulfonylethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 47096897
methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859580
3-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 46683441
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 30134426
2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 859602

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole (CID 24577901) is 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole is Cc1cc(C)cc(-c2nnc(SCCS(=O)(=O)c3ccc(Br)cc3)o2)c1.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
The InChIKey is CXABEYMRTNGRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S2/c1-12-9-13(2)11-14(10-12)17-20-21-18(24-17)25-7-8-26(22,23)16-5-3-15(19)4-6-16/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole has a molecular weight of 453.38 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 24577901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).