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

C19H17ClFN3O4S — CID 100829650

IUPAC3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CC(c3nc(Cc4ccc(Cl)cc4)no3)C2)cc1F
InChIInChI=1S/C19H17ClFN3O4S/c1-27-17-7-6-15(9-16(17)21)29(25,26)24-10-13(11-24)19-22-18(23-28-19)8-12-2-4-14(20)5-3-12/h2-7,9,13H,8,10-11H2,1H3
InChIKeyFPTPKUFQKQNIPJ-UHFFFAOYSA-N
MW437.88 g/mol
LogP3.25
Rot. Bonds6

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

3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole (PubChem CID 100829650) has the molecular formula C19H17ClFN3O4S and a molecular weight of 437.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
PubChem CID100829650
Molecular FormulaC19H17ClFN3O4S
Molecular Weight437.88 g/mol
Exact Mass437.06
IUPAC Name3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CC(c3nc(Cc4ccc(Cl)cc4)no3)C2)cc1F
InChIInChI=1S/C19H17ClFN3O4S/c1-27-17-7-6-15(9-16(17)21)29(25,26)24-10-13(11-24)19-22-18(23-28-19)8-12-2-4-14(20)5-3-12/h2-7,9,13H,8,10-11H2,1H3
InChIKeyFPTPKUFQKQNIPJ-UHFFFAOYSA-N
XLogP3.25
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121093257
5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 121096938
5-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097814
5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097858
3-benzyl-5-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121093274
5-[1-(2-methoxy-5-methylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097837
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
1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593207
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 121092943
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977752
3-[(3-fluoro-4-methoxyphenyl)methoxy]-1-(4-methylphenyl)sulfonylazetidine
CID 53089890

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole (CID 100829650) is 3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole is COc1ccc(S(=O)(=O)N2CC(c3nc(Cc4ccc(Cl)cc4)no3)C2)cc1F.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is FPTPKUFQKQNIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O4S/c1-27-17-7-6-15(9-16(17)21)29(25,26)24-10-13(11-24)19-22-18(23-28-19)8-12-2-4-14(20)5-3-12/h2-7,9,13H,8,10-11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole?
3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 437.88 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-[1-(3-fluoro-4-methoxyphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 100829650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).