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

C17H23NO2S — CID 43789595

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NC(C)C1CC2C=CC1C2
InChIInChI=1S/C17H23NO2S/c1-3-21(19,20)17-7-5-4-6-16(17)18-12(2)15-11-13-8-9-14(15)10-13/h4-9,12-15,18H,3,10-11H2,1-2H3
InChIKeyAADVHHIZNSJFDG-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.49
Rot. Bonds5

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

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-ethylsulfonylaniline (PubChem CID 43789595) 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]-2-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-ethylsulfonylaniline
PubChem CID43789595
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NC(C)C1CC2C=CC1C2
InChIInChI=1S/C17H23NO2S/c1-3-21(19,20)17-7-5-4-6-16(17)18-12(2)15-11-13-8-9-14(15)10-13/h4-9,12-15,18H,3,10-11H2,1-2H3
InChIKeyAADVHHIZNSJFDG-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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Related Compounds

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-(ethoxymethyl)aniline
CID 43792097
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-pyrrolidin-1-ylaniline
CID 43781182
2-ethylsulfonyl-N-(3-methylbutan-2-yl)aniline
CID 43453587
2-(2-ethylsulfonylanilino)-N-methylpropanamide
CID 54950934
2-ethylsulfonyl-N-[1-(2-methylphenyl)ethyl]aniline
CID 43738209
N-[1-(5-bromothiophen-2-yl)ethyl]-2-ethylsulfonylaniline
CID 61000541
2-ethylsulfonyl-N-(1-pyrrolidin-1-ylpropan-2-yl)aniline
CID 61474408
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-bromo-2-methylaniline
CID 43787868
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-chloro-4-methylaniline
CID 43772670
2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline
CID 93096842
2-ethylsulfonyl-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 102846486
2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43790059

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-ethylsulfonylaniline?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-ethylsulfonylaniline (CID 43789595) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-ethylsulfonylaniline.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-ethylsulfonylaniline?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-ethylsulfonylaniline is CCS(=O)(=O)c1ccccc1NC(C)C1CC2C=CC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-ethylsulfonylaniline?
The InChIKey is AADVHHIZNSJFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-3-21(19,20)17-7-5-4-6-16(17)18-12(2)15-11-13-8-9-14(15)10-13/h4-9,12-15,18H,3,10-11H2,1-2H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-ethylsulfonylaniline?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-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]-2-ethylsulfonylaniline is sourced from PubChem (CID 43789595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).