2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile

C17H18N2O2S — CID 131703118

IUPAC2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1C2CCC1CC(=C1CC1)C2
InChIInChI=1S/C17H18N2O2S/c18-11-13-3-1-2-4-17(13)22(20,21)19-15-7-8-16(19)10-14(9-15)12-5-6-12/h1-4,15-16H,5-10H2
InChIKeyDKFDLRKOSPJXGP-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.96
Rot. Bonds2

About 2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile

2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile (PubChem CID 131703118) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile
PubChem CID131703118
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1C2CCC1CC(=C1CC1)C2
InChIInChI=1S/C17H18N2O2S/c18-11-13-3-1-2-4-17(13)22(20,21)19-15-7-8-16(19)10-14(9-15)12-5-6-12/h1-4,15-16H,5-10H2
InChIKeyDKFDLRKOSPJXGP-UHFFFAOYSA-N
XLogP2.96
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile?
The IUPAC name of 2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile (CID 131703118) is 2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile?
The canonical SMILES for 2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile is N#Cc1ccccc1S(=O)(=O)N1C2CCC1CC(=C1CC1)C2.
What is the InChIKey of 2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile?
The InChIKey is DKFDLRKOSPJXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c18-11-13-3-1-2-4-17(13)22(20,21)19-15-7-8-16(19)10-14(9-15)12-5-6-12/h1-4,15-16H,5-10H2.
What are the key properties of 2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile?
2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile has a molecular weight of 314.41 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 131703118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).