5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole

C19H18BrN3O4S — CID 121097814

IUPAC5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1Cc1noc(C2CN(S(=O)(=O)c3ccc(Br)cc3)C2)n1
InChIInChI=1S/C19H18BrN3O4S/c1-26-17-5-3-2-4-13(17)10-18-21-19(27-22-18)14-11-23(12-14)28(24,25)16-8-6-15(20)7-9-16/h2-9,14H,10-12H2,1H3
InChIKeyGREFRMQNFZVSMF-UHFFFAOYSA-N
MW464.34 g/mol
LogP3.22
Rot. Bonds6

About 5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole

5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 121097814) has the molecular formula C19H18BrN3O4S and a molecular weight of 464.34 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
PubChem CID121097814
Molecular FormulaC19H18BrN3O4S
Molecular Weight464.34 g/mol
Exact Mass463.02
IUPAC Name5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1ccccc1Cc1noc(C2CN(S(=O)(=O)c3ccc(Br)cc3)C2)n1
InChIInChI=1S/C19H18BrN3O4S/c1-26-17-5-3-2-4-13(17)10-18-21-19(27-22-18)14-11-23(12-14)28(24,25)16-8-6-15(20)7-9-16/h2-9,14H,10-12H2,1H3
InChIKeyGREFRMQNFZVSMF-UHFFFAOYSA-N
XLogP3.22
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097858
5-(1-ethylsulfonylazetidin-3-yl)-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 71784381
3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole
CID 121097822
5-[1-(2-methoxy-5-methylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097837
[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-phenylmethanone
CID 121097488
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylazetidine-1-carboxamide
CID 121097799
3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121093257
2-(3,4-dimethoxyphenyl)-1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121097560
3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 100829650
5-[1-[(2,5-dimethylphenyl)methyl]azetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 71784369
1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-phenylbutan-1-one
CID 71784336
1-[2-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 121097611

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole (CID 121097814) is 5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole is COc1ccccc1Cc1noc(C2CN(S(=O)(=O)c3ccc(Br)cc3)C2)n1.
What is the InChIKey of 5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is GREFRMQNFZVSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4S/c1-26-17-5-3-2-4-13(17)10-18-21-19(27-22-18)14-11-23(12-14)28(24,25)16-8-6-15(20)7-9-16/h2-9,14H,10-12H2,1H3.
What are the key properties of 5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole?
5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 464.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 121097814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).