N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine

C13H16N2O2S — CID 43779397

IUPACN-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine
SMILESCS(=O)(=O)c1ccc(NC2CC3CC=CC32)cn1
InChIInChI=1S/C13H16N2O2S/c1-18(16,17)13-6-5-10(8-14-13)15-12-7-9-3-2-4-11(9)12/h2,4-6,8-9,11-12,15H,3,7H2,1H3
InChIKeyRNHTWWHWTKFBQN-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.86
Rot. Bonds3

About N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine

N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine (PubChem CID 43779397) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine.

Molecular Properties

Compound NameN-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine
PubChem CID43779397
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine
SMILESCS(=O)(=O)c1ccc(NC2CC3CC=CC32)cn1
InChIInChI=1S/C13H16N2O2S/c1-18(16,17)13-6-5-10(8-14-13)15-12-7-9-3-2-4-11(9)12/h2,4-6,8-9,11-12,15H,3,7H2,1H3
InChIKeyRNHTWWHWTKFBQN-UHFFFAOYSA-N
XLogP1.86
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine?
The IUPAC name of N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine (CID 43779397) is N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine.
What is the SMILES notation for N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine?
The canonical SMILES for N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine is CS(=O)(=O)c1ccc(NC2CC3CC=CC32)cn1.
What is the InChIKey of N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine?
The InChIKey is RNHTWWHWTKFBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-18(16,17)13-6-5-10(8-14-13)15-12-7-9-3-2-4-11(9)12/h2,4-6,8-9,11-12,15H,3,7H2,1H3.
What are the key properties of N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine?
N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine has a molecular weight of 264.35 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine is sourced from PubChem (CID 43779397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).