3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole

C19H16ClN3O5S — CID 121095503

IUPAC3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C19H16ClN3O5S/c20-14-3-1-2-12(8-14)18-21-19(28-22-18)13-10-23(11-13)29(24,25)15-4-5-16-17(9-15)27-7-6-26-16/h1-5,8-9,13H,6-7,10-11H2
InChIKeyWMRUPONVIRTLBA-UHFFFAOYSA-N
MW433.87 g/mol
LogP2.95
Rot. Bonds4

About 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole

3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole (PubChem CID 121095503) has the molecular formula C19H16ClN3O5S and a molecular weight of 433.87 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole
PubChem CID121095503
Molecular FormulaC19H16ClN3O5S
Molecular Weight433.87 g/mol
Exact Mass433.05
IUPAC Name3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C19H16ClN3O5S/c20-14-3-1-2-12(8-14)18-21-19(28-22-18)13-10-23(11-13)29(24,25)15-4-5-16-17(9-15)27-7-6-26-16/h1-5,8-9,13H,6-7,10-11H2
InChIKeyWMRUPONVIRTLBA-UHFFFAOYSA-N
XLogP2.95
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(benzenesulfonyl)azetidin-3-yl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 121095496
methyl 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]sulfonylbenzoate
CID 121095551
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)morpholine
CID 92575832
3-(3-methylphenyl)-5-[1-(4-methylphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 71451181
3-[3-(trifluoromethyl)phenyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121095970
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095143
5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 121095977
3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole
CID 95311418
5-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 121095960
(4R)-1-(3-chlorophenyl)-4-[3-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 97043823
5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 6557844
2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)morpholine
CID 110327031

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole (CID 121095503) is 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole is O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is WMRUPONVIRTLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5S/c20-14-3-1-2-12(8-14)18-21-19(28-22-18)13-10-23(11-13)29(24,25)15-4-5-16-17(9-15)27-7-6-26-16/h1-5,8-9,13H,6-7,10-11H2.
What are the key properties of 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 433.87 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 121095503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).