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

C21H23N3O3S — CID 93071699

IUPAC3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15(2)16-10-12-18(13-11-16)28(25,26)24-14-6-9-19(24)21-22-20(23-27-21)17-7-4-3-5-8-17/h3-5,7-8,10-13,15,19H,6,9,14H2,1-2H3/t19-/m0/s1
InChIKeyKRFQZULJSQOGEY-IBGZPJMESA-N
MW397.50 g/mol
LogP4.39
Rot. Bonds5

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

3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 93071699) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID93071699
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15(2)16-10-12-18(13-11-16)28(25,26)24-14-6-9-19(24)21-22-20(23-27-21)17-7-4-3-5-8-17/h3-5,7-8,10-13,15,19H,6,9,14H2,1-2H3/t19-/m0/s1
InChIKeyKRFQZULJSQOGEY-IBGZPJMESA-N
XLogP4.39
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206278
3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116774
5-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 3930433
5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 52515333
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219
3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 5008973
5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 95116778
(2R)-N,N-dimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-sulfonamide
CID 124605898
(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 162676057
3-(4-chlorophenyl)-5-[(2R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116737
3-(4-fluorophenyl)-5-[(2R)-1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071732

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (CID 93071699) is 3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is CC(C)c1ccc(S(=O)(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1.
What is the InChIKey of 3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is KRFQZULJSQOGEY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15(2)16-10-12-18(13-11-16)28(25,26)24-14-6-9-19(24)21-22-20(23-27-21)17-7-4-3-5-8-17/h3-5,7-8,10-13,15,19H,6,9,14H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 397.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 93071699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).