N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline

C17H23NO2S — CID 43782392

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NC(C)C2CC3C=CC2C3)cc1
InChIInChI=1S/C17H23NO2S/c1-3-21(19,20)16-8-6-15(7-9-16)18-12(2)17-11-13-4-5-14(17)10-13/h4-9,12-14,17-18H,3,10-11H2,1-2H3
InChIKeyDFMDDLVGWCNWND-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.49
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline (PubChem CID 43782392) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline
PubChem CID43782392
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NC(C)C2CC3C=CC2C3)cc1
InChIInChI=1S/C17H23NO2S/c1-3-21(19,20)16-8-6-15(7-9-16)18-12(2)17-11-13-4-5-14(17)10-13/h4-9,12-14,17-18H,3,10-11H2,1-2H3
InChIKeyDFMDDLVGWCNWND-UHFFFAOYSA-N
XLogP3.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline (CID 43782392) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(NC(C)C2CC3C=CC2C3)cc1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline?
The InChIKey is DFMDDLVGWCNWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-3-21(19,20)16-8-6-15(7-9-16)18-12(2)17-11-13-4-5-14(17)10-13/h4-9,12-14,17-18H,3,10-11H2,1-2H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline has a molecular weight of 305.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-ethylsulfonylaniline is sourced from PubChem (CID 43782392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).