N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide

C13H23NO2S — CID 91095574

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide
SMILESCC(C)(C)N(CC1CC2C=CC1C2)S(C)(=O)=O
InChIInChI=1S/C13H23NO2S/c1-13(2,3)14(17(4,15)16)9-12-8-10-5-6-11(12)7-10/h5-6,10-12H,7-9H2,1-4H3
InChIKeyYGXVDLIMSXVMPB-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.26
Rot. Bonds3

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide (PubChem CID 91095574) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide
PubChem CID91095574
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide
SMILESCC(C)(C)N(CC1CC2C=CC1C2)S(C)(=O)=O
InChIInChI=1S/C13H23NO2S/c1-13(2,3)14(17(4,15)16)9-12-8-10-5-6-11(12)7-10/h5-6,10-12H,7-9H2,1-4H3
InChIKeyYGXVDLIMSXVMPB-UHFFFAOYSA-N
XLogP2.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Bicyclo[2.2.1]hept-2-enylmethyl)-4-methylsulfonylpiperazine
CID 652057
N-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 68274124
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 162599607
1-Methylsulfonyl-1-azaspiro[4.5]dec-7-ene
CID 13298487
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium
CID 122593529
3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate
CID 140784076
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
CID 882002
N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]methanesulfonamide
CID 3598178
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
CID 6544819
1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
CID 7221366
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
CID 7221368
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
CID 11890909

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide (CID 91095574) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide is CC(C)(C)N(CC1CC2C=CC1C2)S(C)(=O)=O.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide?
The InChIKey is YGXVDLIMSXVMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-13(2,3)14(17(4,15)16)9-12-8-10-5-6-11(12)7-10/h5-6,10-12H,7-9H2,1-4H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide has a molecular weight of 257.40 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-tert-butylmethanesulfonamide is sourced from PubChem (CID 91095574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).