3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole

C21H22ClN3O3S — CID 53206278

IUPAC3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCC(C)c1ccc(S(=O)(=O)N2CCCC2c2nc(-c3cccc(Cl)c3)no2)cc1
InChIInChI=1S/C21H22ClN3O3S/c1-14(2)15-8-10-18(11-9-15)29(26,27)25-12-4-7-19(25)21-23-20(24-28-21)16-5-3-6-17(22)13-16/h3,5-6,8-11,13-14,19H,4,7,12H2,1-2H3
InChIKeyQNLQYQDAHADJDT-UHFFFAOYSA-N
MW431.95 g/mol
LogP5.04
Rot. Bonds5

About 3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole

3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 53206278) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID53206278
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCC(C)c1ccc(S(=O)(=O)N2CCCC2c2nc(-c3cccc(Cl)c3)no2)cc1
InChIInChI=1S/C21H22ClN3O3S/c1-14(2)15-8-10-18(11-9-15)29(26,27)25-12-4-7-19(25)21-23-20(24-28-21)16-5-3-6-17(22)13-16/h3,5-6,8-11,13-14,19H,4,7,12H2,1-2H3
InChIKeyQNLQYQDAHADJDT-UHFFFAOYSA-N
XLogP5.04
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.95
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116774
3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071699
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206284
5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 95116778
5-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 3930433
5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 6557844
5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219
3-(4-chlorophenyl)-5-[(2R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116737
3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206258
3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 42765424
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-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (CID 53206278) is 3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is CC(C)c1ccc(S(=O)(=O)N2CCCC2c2nc(-c3cccc(Cl)c3)no2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is QNLQYQDAHADJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-14(2)15-8-10-18(11-9-15)29(26,27)25-12-4-7-19(25)21-23-20(24-28-21)16-5-3-6-17(22)13-16/h3,5-6,8-11,13-14,19H,4,7,12H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 431.95 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53206278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).