5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

C18H14Cl2N4O5S — CID 42765453

IUPAC5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2c2nc(-c3ccc(Cl)cc3)no2)ccc1Cl
InChIInChI=1S/C18H14Cl2N4O5S/c19-12-5-3-11(4-6-12)17-21-18(29-22-17)15-2-1-9-23(15)30(27,28)13-7-8-14(20)16(10-13)24(25)26/h3-8,10,15H,1-2,9H2
InChIKeySLVUVWHXJBGWQJ-UHFFFAOYSA-N
MW469.31 g/mol
LogP4.48
Rot. Bonds5

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

5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 42765453) has the molecular formula C18H14Cl2N4O5S and a molecular weight of 469.31 g/mol. Its IUPAC name is 5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
PubChem CID42765453
Molecular FormulaC18H14Cl2N4O5S
Molecular Weight469.31 g/mol
Exact Mass468.01
IUPAC Name5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2c2nc(-c3ccc(Cl)cc3)no2)ccc1Cl
InChIInChI=1S/C18H14Cl2N4O5S/c19-12-5-3-11(4-6-12)17-21-18(29-22-17)15-2-1-9-23(15)30(27,28)13-7-8-14(20)16(10-13)24(25)26/h3-8,10,15H,1-2,9H2
InChIKeySLVUVWHXJBGWQJ-UHFFFAOYSA-N
XLogP4.48
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-5-[(2R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116737
5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
3-(4-chlorophenyl)-5-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206234
3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206284
3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206278
5-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 3930433
(4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7295782
3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071699
3-(4-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 3959570
3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 5008973
N-[2-[(2S)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonyl-4-methylphenyl]acetamide
CID 95116732

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (CID 42765453) is 5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2c2nc(-c3ccc(Cl)cc3)no2)ccc1Cl.
What is the InChIKey of 5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is SLVUVWHXJBGWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O5S/c19-12-5-3-11(4-6-12)17-21-18(29-22-17)15-2-1-9-23(15)30(27,28)13-7-8-14(20)16(10-13)24(25)26/h3-8,10,15H,1-2,9H2.
What are the key properties of 5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 469.31 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 42765453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).