2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole

C21H17ClN4O3S — CID 92576763

IUPAC2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCC[C@H]1c1nnc(-c2nccc3ccccc23)o1
InChIInChI=1S/C21H17ClN4O3S/c22-15-6-3-7-16(13-15)30(27,28)26-12-4-9-18(26)20-24-25-21(29-20)19-17-8-2-1-5-14(17)10-11-23-19/h1-3,5-8,10-11,13,18H,4,9,12H2/t18-/m0/s1
InChIKeyUDAOZWGCYWPYKQ-SFHVURJKSA-N
MW440.91 g/mol
LogP4.46
Rot. Bonds4

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

2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole (PubChem CID 92576763) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
PubChem CID92576763
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCC[C@H]1c1nnc(-c2nccc3ccccc23)o1
InChIInChI=1S/C21H17ClN4O3S/c22-15-6-3-7-16(13-15)30(27,28)26-12-4-9-18(26)20-24-25-21(29-20)19-17-8-2-1-5-14(17)10-11-23-19/h1-3,5-8,10-11,13,18H,4,9,12H2/t18-/m0/s1
InChIKeyUDAOZWGCYWPYKQ-SFHVURJKSA-N
XLogP4.46
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110224612
2-[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 92576765
2-[(2R)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 92598859
2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110243157
2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110224608
5-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide
CID 99799674
2-isoquinolin-1-yl-5-[(2R)-1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]-1,3,4-oxadiazole
CID 92576755
2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 124952572
2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 92576727
2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110243156
2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 110224604
(4-fluoro-1H-indol-2-yl)-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 92576736

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole (CID 92576763) is 2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole is O=S(=O)(c1cccc(Cl)c1)N1CCC[C@H]1c1nnc(-c2nccc3ccccc23)o1.
What is the InChIKey of 2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The InChIKey is UDAOZWGCYWPYKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c22-15-6-3-7-16(13-15)30(27,28)26-12-4-9-18(26)20-24-25-21(29-20)19-17-8-2-1-5-14(17)10-11-23-19/h1-3,5-8,10-11,13,18H,4,9,12H2/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole has a molecular weight of 440.91 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole is sourced from PubChem (CID 92576763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).