N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide

C13H23NO3S — CID 47204022

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide
SMILESCC(NC(=O)C(C)S(C)(=O)=O)C1CC2CCC1C2
InChIInChI=1S/C13H23NO3S/c1-8(12-7-10-4-5-11(12)6-10)14-13(15)9(2)18(3,16)17/h8-12H,4-7H2,1-3H3,(H,14,15)
InChIKeyDVHZLLGYVNNNHJ-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.36
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide (PubChem CID 47204022) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide
PubChem CID47204022
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide
SMILESCC(NC(=O)C(C)S(C)(=O)=O)C1CC2CCC1C2
InChIInChI=1S/C13H23NO3S/c1-8(12-7-10-4-5-11(12)6-10)14-13(15)9(2)18(3,16)17/h8-12H,4-7H2,1-3H3,(H,14,15)
InChIKeyDVHZLLGYVNNNHJ-UHFFFAOYSA-N
XLogP1.36
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide (CID 47204022) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide is CC(NC(=O)C(C)S(C)(=O)=O)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide?
The InChIKey is DVHZLLGYVNNNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-8(12-7-10-4-5-11(12)6-10)14-13(15)9(2)18(3,16)17/h8-12H,4-7H2,1-3H3,(H,14,15).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylsulfonylpropanamide has a molecular weight of 273.40 g/mol, XLogP of 1.36, 4 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]heptanyl)ethyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 47204022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).