2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile

C17H20N4O4S — CID 129326315

IUPAC2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
SMILESCC(C)c1noc([C@@]2(O)CCN(S(=O)(=O)c3ccc(CC#N)cc3)C2)n1
InChIInChI=1S/C17H20N4O4S/c1-12(2)15-19-16(25-20-15)17(22)8-10-21(11-17)26(23,24)14-5-3-13(4-6-14)7-9-18/h3-6,12,22H,7-8,10-11H2,1-2H3/t17-/m1/s1
InChIKeyISQQPHDAAAGTQW-QGZVFWFLSA-N
MW376.44 g/mol
LogP1.54
Rot. Bonds5

About 2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile

2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile (PubChem CID 129326315) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
PubChem CID129326315
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
SMILESCC(C)c1noc([C@@]2(O)CCN(S(=O)(=O)c3ccc(CC#N)cc3)C2)n1
InChIInChI=1S/C17H20N4O4S/c1-12(2)15-19-16(25-20-15)17(22)8-10-21(11-17)26(23,24)14-5-3-13(4-6-14)7-9-18/h3-6,12,22H,7-8,10-11H2,1-2H3/t17-/m1/s1
InChIKeyISQQPHDAAAGTQW-QGZVFWFLSA-N
XLogP1.54
TPSA120.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 129326342
(3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129327151
5-[3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129004406
1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129004359
(3R)-1-(oxan-4-ylmethylsulfonyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129325715
2-[4-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 79195551
4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 129325917
1-(4-cyclopentyloxyphenyl)sulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129004426
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
(3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129325461
2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
CID 115683063
(3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol
CID 129327001

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile (CID 129326315) is 2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile is CC(C)c1noc([C@@]2(O)CCN(S(=O)(=O)c3ccc(CC#N)cc3)C2)n1.
What is the InChIKey of 2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The InChIKey is ISQQPHDAAAGTQW-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-12(2)15-19-16(25-20-15)17(22)8-10-21(11-17)26(23,24)14-5-3-13(4-6-14)7-9-18/h3-6,12,22H,7-8,10-11H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile has a molecular weight of 376.44 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile is sourced from PubChem (CID 129326315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).