3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole

C18H17BrN2O3S — CID 30849077

IUPAC3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole
SMILESCc1cc(C)c(S(=O)(=O)Cc2nc(-c3ccccc3Br)no2)cc1C
InChIInChI=1S/C18H17BrN2O3S/c1-11-8-13(3)16(9-12(11)2)25(22,23)10-17-20-18(21-24-17)14-6-4-5-7-15(14)19/h4-9H,10H2,1-3H3
InChIKeyLTGSQHYZYMRDBE-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.40
Rot. Bonds4

About 3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole

3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole (PubChem CID 30849077) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole
PubChem CID30849077
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole
SMILESCc1cc(C)c(S(=O)(=O)Cc2nc(-c3ccccc3Br)no2)cc1C
InChIInChI=1S/C18H17BrN2O3S/c1-11-8-13(3)16(9-12(11)2)25(22,23)10-17-20-18(21-24-17)14-6-4-5-7-15(14)19/h4-9H,10H2,1-3H3
InChIKeyLTGSQHYZYMRDBE-UHFFFAOYSA-N
XLogP4.40
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,4-dimethylphenyl)sulfonylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 50819735
3-(2-chlorophenyl)-5-[(2,4-dimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole
CID 30849069
3-(2-methoxyphenyl)-5-[5-[(2,4,5-trimethylphenyl)sulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077236
1-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350731
4-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63844567
1-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 63350773
3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
CID 106524282
3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 63773373
3-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 55202022
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropyl-N-methylethanamine
CID 63350689
5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 17325291
1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine
CID 65243362

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole (CID 30849077) is 3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole is Cc1cc(C)c(S(=O)(=O)Cc2nc(-c3ccccc3Br)no2)cc1C.
What is the InChIKey of 3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole?
The InChIKey is LTGSQHYZYMRDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-11-8-13(3)16(9-12(11)2)25(22,23)10-17-20-18(21-24-17)14-6-4-5-7-15(14)19/h4-9H,10H2,1-3H3.
What are the key properties of 3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole?
3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole has a molecular weight of 421.32 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5-[(2,4,5-trimethylphenyl)sulfonylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 30849077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).