methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate

C19H16ClN3O5S — CID 121095551

IUPACmethyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)cc1
InChIInChI=1S/C19H16ClN3O5S/c1-27-19(24)12-5-7-16(8-6-12)29(25,26)23-10-14(11-23)18-21-17(22-28-18)13-3-2-4-15(20)9-13/h2-9,14H,10-11H2,1H3
InChIKeyDYRGSFQTIXUTQN-UHFFFAOYSA-N
MW433.87 g/mol
LogP2.96
Rot. Bonds5

About methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate

methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate (PubChem CID 121095551) has the molecular formula C19H16ClN3O5S and a molecular weight of 433.87 g/mol. Its IUPAC name is methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate
PubChem CID121095551
Molecular FormulaC19H16ClN3O5S
Molecular Weight433.87 g/mol
Exact Mass433.05
IUPAC Namemethyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)cc1
InChIInChI=1S/C19H16ClN3O5S/c1-27-19(24)12-5-7-16(8-6-12)29(25,26)23-10-14(11-23)18-21-17(22-28-18)13-3-2-4-15(20)9-13/h2-9,14H,10-11H2,1H3
InChIKeyDYRGSFQTIXUTQN-UHFFFAOYSA-N
XLogP2.96
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-(benzenesulfonyl)azetidin-3-yl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 121095496
3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole
CID 121095503
3-(3-methylphenyl)-5-[1-(4-methylphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 71451181
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095143
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 56764561
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylazetidine-1-carboxamide
CID 121095485
3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121095970
3-[5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 53006013
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methoxypiperidin-1-yl)methanone
CID 71451194
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 121095238
N-(5-chloro-2-methoxyphenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboxamide
CID 121095489
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one
CID 121095144

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate (CID 121095551) is methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)cc1.
What is the InChIKey of methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate?
The InChIKey is DYRGSFQTIXUTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5S/c1-27-19(24)12-5-7-16(8-6-12)29(25,26)23-10-14(11-23)18-21-17(22-28-18)13-3-2-4-15(20)9-13/h2-9,14H,10-11H2,1H3.
What are the key properties of methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate?
methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate has a molecular weight of 433.87 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 121095551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).