3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole

C19H18FN3O4S — CID 121093257

IUPAC3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CC(c2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C19H18FN3O4S/c1-26-16-8-7-15(20)10-17(16)28(24,25)23-11-14(12-23)19-21-18(22-27-19)9-13-5-3-2-4-6-13/h2-8,10,14H,9,11-12H2,1H3
InChIKeyVJMQRYBSVABJKC-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.60
Rot. Bonds6

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

3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole (PubChem CID 121093257) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
PubChem CID121093257
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Name3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CC(c2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C19H18FN3O4S/c1-26-16-8-7-15(20)10-17(16)28(24,25)23-11-14(12-23)19-21-18(22-27-19)9-13-5-3-2-4-6-13/h2-8,10,14H,9,11-12H2,1H3
InChIKeyVJMQRYBSVABJKC-UHFFFAOYSA-N
XLogP2.60
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(2-methoxy-5-methylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097837
3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121093274
3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 100829650
5-(1-ethylsulfonylazetidin-3-yl)-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 71784381
5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097858
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 121092943
5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097814
3-[(2-methoxyphenyl)methyl]-5-(1-thiophen-2-ylsulfonylazetidin-3-yl)-1,2,4-oxadiazole
CID 121097822
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-fluorophenyl)methanone
CID 121092950
(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide
CID 100796082
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 121093062

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole (CID 121093257) is 3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole is COc1ccc(F)cc1S(=O)(=O)N1CC(c2nc(Cc3ccccc3)no2)C1.
What is the InChIKey of 3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is VJMQRYBSVABJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-26-16-8-7-15(20)10-17(16)28(24,25)23-11-14(12-23)19-21-18(22-27-19)9-13-5-3-2-4-6-13/h2-8,10,14H,9,11-12H2,1H3.
What are the key properties of 3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 403.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 121093257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).