5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole

C21H23N3O3S — CID 95116778

IUPAC5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc(-c3cccc(C)c3)no2)cc1
InChIInChI=1S/C21H23N3O3S/c1-3-16-9-11-18(12-10-16)28(25,26)24-13-5-8-19(24)21-22-20(23-27-21)17-7-4-6-15(2)14-17/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3/t19-/m0/s1
InChIKeyIHDUYFNYDCPRGW-IBGZPJMESA-N
MW397.50 g/mol
LogP4.13
Rot. Bonds5

About 5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole

5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 95116778) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID95116778
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc(-c3cccc(C)c3)no2)cc1
InChIInChI=1S/C21H23N3O3S/c1-3-16-9-11-18(12-10-16)28(25,26)24-13-5-8-19(24)21-22-20(23-27-21)17-7-4-6-15(2)14-17/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3/t19-/m0/s1
InChIKeyIHDUYFNYDCPRGW-IBGZPJMESA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116774
3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 42765424
3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206258
3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206278
3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
CID 3324124
3-(4-fluorophenyl)-5-[(2R)-1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071732
3-(3-methylphenyl)-5-(1-quinolin-8-ylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
CID 42761038
5-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 3930433
3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071699
5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219
5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 52515333

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 95116778) is 5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole is CCc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc(-c3cccc(C)c3)no2)cc1.
What is the InChIKey of 5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is IHDUYFNYDCPRGW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-16-9-11-18(12-10-16)28(25,26)24-13-5-8-19(24)21-22-20(23-27-21)17-7-4-6-15(2)14-17/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 397.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 95116778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).