3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile

C17H23N3O2S — CID 137352862

IUPAC3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile
SMILESN#CN1CCC(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C17H23N3O2S/c18-14-19-9-8-17(13-19)23(21,22)20-10-6-16(7-11-20)12-15-4-2-1-3-5-15/h1-5,16-17H,6-13H2
InChIKeyHBAOUZBEZQZDDA-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.83
Rot. Bonds4

About 3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile

3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile (PubChem CID 137352862) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile
PubChem CID137352862
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile
SMILESN#CN1CCC(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C17H23N3O2S/c18-14-19-9-8-17(13-19)23(21,22)20-10-6-16(7-11-20)12-15-4-2-1-3-5-15/h1-5,16-17H,6-13H2
InChIKeyHBAOUZBEZQZDDA-UHFFFAOYSA-N
XLogP1.83
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile (CID 137352862) is 3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile is N#CN1CCC(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)C1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile?
The InChIKey is HBAOUZBEZQZDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c18-14-19-9-8-17(13-19)23(21,22)20-10-6-16(7-11-20)12-15-4-2-1-3-5-15/h1-5,16-17H,6-13H2.
What are the key properties of 3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile?
3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile has a molecular weight of 333.46 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)sulfonylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 137352862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).