2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol

C17H25NO3S — CID 111488287

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CN2CCCC3CCCC32)cc1
InChIInChI=1S/C17H25NO3S/c1-22(20,21)15-9-7-14(8-10-15)17(19)12-18-11-3-5-13-4-2-6-16(13)18/h7-10,13,16-17,19H,2-6,11-12H2,1H3
InChIKeyNUAVXRUSBNLILQ-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.39
Rot. Bonds4

About 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 111488287) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol
PubChem CID111488287
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CN2CCCC3CCCC32)cc1
InChIInChI=1S/C17H25NO3S/c1-22(20,21)15-9-7-14(8-10-15)17(19)12-18-11-3-5-13-4-2-6-16(13)18/h7-10,13,16-17,19H,2-6,11-12H2,1H3
InChIKeyNUAVXRUSBNLILQ-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol 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

(1S)-1-(4-methylsulfonylphenyl)-2-[(2S)-2-phenylpyrrolidin-1-yl]ethanol
CID 125145320
2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
CID 49233945
2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
CID 110897310
2-(cyclobutylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 62414957
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol
CID 102725506
1-[(2R)-2-[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95337310
1-cyclopentyl-3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]imidazolidine-2,4-dione
CID 167771868
cyclopentyl-(4-methylsulfonylphenyl)methanol
CID 115840633
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-2-ol
CID 103934975
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
(1S)-1-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]ethanol
CID 129392359
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 65319733

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol (CID 111488287) is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol is CS(=O)(=O)c1ccc(C(O)CN2CCCC3CCCC32)cc1.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is NUAVXRUSBNLILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-22(20,21)15-9-7-14(8-10-15)17(19)12-18-11-3-5-13-4-2-6-16(13)18/h7-10,13,16-17,19H,2-6,11-12H2,1H3.
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol?
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 323.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 111488287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).