3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole

C21H17ClN4O3S — CID 3959570

IUPAC3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1cccc2cccnc12)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H17ClN4O3S/c22-16-10-8-15(9-11-16)20-24-21(29-25-20)17-6-3-13-26(17)30(27,28)18-7-1-4-14-5-2-12-23-19(14)18/h1-2,4-5,7-12,17H,3,6,13H2
InChIKeyPCSSDMXWKOHTBC-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.46
Rot. Bonds4

About 3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 3959570) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID3959570
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1cccc2cccnc12)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H17ClN4O3S/c22-16-10-8-15(9-11-16)20-24-21(29-25-20)17-6-3-13-26(17)30(27,28)18-7-1-4-14-5-2-12-23-19(14)18/h1-2,4-5,7-12,17H,3,6,13H2
InChIKeyPCSSDMXWKOHTBC-UHFFFAOYSA-N
XLogP4.46
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methylphenyl)-5-(1-quinolin-8-ylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
CID 42761038
5-[(2S)-1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 93071714
5-[(2R)-1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 95116721
3-(3-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 42761067
3-(4-chlorophenyl)-5-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206234
3-phenyl-5-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 24731346
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
3-(4-chlorophenyl)-5-[(2R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116737
5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 93071706
N-[2-[(2S)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonyl-4-methylphenyl]acetamide
CID 95116732
3-(2-chlorophenyl)-5-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 3758767
5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 42765453

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 3959570) is 3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole is O=S(=O)(c1cccc2cccnc12)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is PCSSDMXWKOHTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c22-16-10-8-15(9-11-16)20-24-21(29-25-20)17-6-3-13-26(17)30(27,28)18-7-1-4-14-5-2-12-23-19(14)18/h1-2,4-5,7-12,17H,3,6,13H2.
What are the key properties of 3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 440.91 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 3959570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).