3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole

C17H14ClN3O5S2 — CID 155954340

IUPAC3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCCC1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C17H14ClN3O5S2/c18-14-5-6-15(27-14)28(22,23)21-7-1-2-11(21)17-19-16(20-26-17)10-3-4-12-13(8-10)25-9-24-12/h3-6,8,11H,1-2,7,9H2
InChIKeyFFOIPRODLAIMDS-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.71
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 155954340) has the molecular formula C17H14ClN3O5S2 and a molecular weight of 439.90 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID155954340
Molecular FormulaC17H14ClN3O5S2
Molecular Weight439.90 g/mol
Exact Mass439.01
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCCC1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C17H14ClN3O5S2/c18-14-5-6-15(27-14)28(22,23)21-7-1-2-11(21)17-19-16(20-26-17)10-3-4-12-13(8-10)25-9-24-12/h3-6,8,11H,1-2,7,9H2
InChIKeyFFOIPRODLAIMDS-UHFFFAOYSA-N
XLogP3.71
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-cyclopropyl-1,2,4-oxadiazole
CID 90564742
5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 95116698
5-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206215
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 41398075
3-(1,3-benzodioxol-5-yl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92875106
5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 46366393
2-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 68616001
5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219
3-(4-chlorophenyl)-5-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206234
(2R)-N-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide
CID 27555576
5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 93071706
5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 95116742

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (CID 155954340) is 3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is O=S(=O)(c1ccc(Cl)s1)N1CCCC1c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is FFOIPRODLAIMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5S2/c18-14-5-6-15(27-14)28(22,23)21-7-1-2-11(21)17-19-16(20-26-17)10-3-4-12-13(8-10)25-9-24-12/h3-6,8,11H,1-2,7,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 439.90 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 155954340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).