3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

C21H20ClN3O3S — CID 53206284

IUPAC3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCCC1c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C21H20ClN3O3S/c22-17-7-2-6-16(12-17)20-23-21(28-24-20)19-8-3-11-25(19)29(26,27)18-10-9-14-4-1-5-15(14)13-18/h2,6-7,9-10,12-13,19H,1,3-5,8,11H2
InChIKeyYFPAEORDSJLQNZ-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.40
Rot. Bonds4

About 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 53206284) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID53206284
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCCC1c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C21H20ClN3O3S/c22-17-7-2-6-16(12-17)20-23-21(28-24-20)19-8-3-11-25(19)29(26,27)18-10-9-14-4-1-5-15(14)13-18/h2,6-7,9-10,12-13,19H,1,3-5,8,11H2
InChIKeyYFPAEORDSJLQNZ-UHFFFAOYSA-N
XLogP4.40
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.40
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
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
5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 42765453
5-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 3930433
5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 95116778
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
3-(4-chlorophenyl)-5-[(2R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116737
[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 813048
[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 813050
5-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide
CID 99799674

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 53206284) is 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is O=S(=O)(c1ccc2c(c1)CCC2)N1CCCC1c1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is YFPAEORDSJLQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c22-17-7-2-6-16(12-17)20-23-21(28-24-20)19-8-3-11-25(19)29(26,27)18-10-9-14-4-1-5-15(14)13-18/h2,6-7,9-10,12-13,19H,1,3-5,8,11H2.
What are the key properties of 3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 429.93 g/mol, XLogP of 4.40, 4 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-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53206284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).