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3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile

C16H18N4O4S — CID 129327125

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCCc1noc([C@]2(O)CCN(S(=O)(=O)Cc3cccc(C#N)c3)C2)n1
InChIInChI=1S/C16H18N4O4S/c1-2-14-18-15(24-19-14)16(21)6-7-20(11-16)25(22,23)10-13-5-3-4-12(8-13)9-17/h3-5,8,21H,2,6-7,10-11H2,1H3/t16-/m0/s1
InChIKeyQJNFKRZBLUYIDV-INIZCTEOSA-N
MW362.41 g/mol
LogP0.93
Rot. Bonds5

About 3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile

3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 129327125) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID129327125
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCCc1noc([C@]2(O)CCN(S(=O)(=O)Cc3cccc(C#N)c3)C2)n1
InChIInChI=1S/C16H18N4O4S/c1-2-14-18-15(24-19-14)16(21)6-7-20(11-16)25(22,23)10-13-5-3-4-12(8-13)9-17/h3-5,8,21H,2,6-7,10-11H2,1H3/t16-/m0/s1
InChIKeyQJNFKRZBLUYIDV-INIZCTEOSA-N
XLogP0.93
TPSA120.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile (CID 129327125) is 3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile is CCc1noc([C@]2(O)CCN(S(=O)(=O)Cc3cccc(C#N)c3)C2)n1.
What is the InChIKey of 3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is QJNFKRZBLUYIDV-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-2-14-18-15(24-19-14)16(21)6-7-20(11-16)25(22,23)10-13-5-3-4-12(8-13)9-17/h3-5,8,21H,2,6-7,10-11H2,1H3/t16-/m0/s1.
What are the key properties of 3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 362.41 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 129327125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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