2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine

C12H24N2O3S — CID 112751596

IUPAC2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine
SMILESNCCOCCS(=O)(=O)N1CCCC2CCCC21
InChIInChI=1S/C12H24N2O3S/c13-6-8-17-9-10-18(15,16)14-7-2-4-11-3-1-5-12(11)14/h11-12H,1-10,13H2
InChIKeyBAHRDAOHABXEGY-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.56
Rot. Bonds6

About 2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine

2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine (PubChem CID 112751596) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine
PubChem CID112751596
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine
SMILESNCCOCCS(=O)(=O)N1CCCC2CCCC21
InChIInChI=1S/C12H24N2O3S/c13-6-8-17-9-10-18(15,16)14-7-2-4-11-3-1-5-12(11)14/h11-12H,1-10,13H2
InChIKeyBAHRDAOHABXEGY-UHFFFAOYSA-N
XLogP0.56
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclobutyl-1-ethylsulfonylpyrrolidine
CID 110871924
1-propylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60580514
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid
CID 65319025
2-cyclohexyl-1-propylsulfonylpyrrolidine
CID 61384313
1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 43654484
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-methylethanamine
CID 54974113
[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonylmethyl)phenyl]methanamine
CID 65319374
1-(2-cyclopropylethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 127941409
methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate
CID 66794420
1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane
CID 64611469
(4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102726522
1-(piperidin-4-ylmethylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65319979

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine?
The IUPAC name of 2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine (CID 112751596) is 2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine.
What is the SMILES notation for 2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine?
The canonical SMILES for 2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine is NCCOCCS(=O)(=O)N1CCCC2CCCC21.
What is the InChIKey of 2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine?
The InChIKey is BAHRDAOHABXEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c13-6-8-17-9-10-18(15,16)14-7-2-4-11-3-1-5-12(11)14/h11-12H,1-10,13H2.
What are the key properties of 2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine?
2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine has a molecular weight of 276.40 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)ethoxy]ethanamine is sourced from PubChem (CID 112751596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).