[1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol

C17H25NO3S — CID 70752283

IUPAC[1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CCC1(CO)CCCN(CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H25NO3S/c1-2-9-17(15-19)10-6-11-18(14-17)12-13-22(20,21)16-7-4-3-5-8-16/h2-5,7-8,19H,1,6,9-15H2
InChIKeyUTKGASINRKDQHY-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.11
Rot. Bonds7

About [1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol

[1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol (PubChem CID 70752283) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is [1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol
PubChem CID70752283
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name[1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CCC1(CO)CCCN(CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H25NO3S/c1-2-9-17(15-19)10-6-11-18(14-17)12-13-22(20,21)16-7-4-3-5-8-16/h2-5,7-8,19H,1,6,9-15H2
InChIKeyUTKGASINRKDQHY-UHFFFAOYSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

{3-Allyl-1-[(2-fluorophenyl)sulfonyl]-3-piperidinyl}methanol
CID 72849284
[1-[2-(Benzenesulfonyl)ethyl]piperidin-4-yl]methanol
CID 51080704
tert-butyl 4-[(2S)-1-(benzenesulfonyl)-3-hydroxypropan-2-yl]piperidine-1-carboxylate
CID 134958904
[1-[2-(2-Fluorophenyl)sulfanylethyl]piperidin-3-yl]methanol
CID 60669831
[1-[2-(4-Fluorophenyl)sulfanylethyl]piperidin-3-yl]methanol
CID 60669832
{3-Allyl-1-[(3-fluorophenyl)sulfonyl]-3-piperidinyl}methanol
CID 72850879
{3-Allyl-1-[(2-fluorobenzyl)sulfonyl]-3-piperidinyl}methanol
CID 72918611
[(3R)-1-(2-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
CID 97113219
[(3S)-1-(2-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
CID 97113220
[(3R)-1-(3-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
CID 97114006
[(3S)-1-(3-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
CID 97114007
[(3R)-1-[(2-fluorophenyl)methylsulfonyl]-3-prop-2-enylpiperidin-3-yl]methanol
CID 97146262

Frequently Asked Questions

What is the IUPAC name of [1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol?
The IUPAC name of [1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol (CID 70752283) is [1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol.
What is the SMILES notation for [1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol?
The canonical SMILES for [1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol is C=CCC1(CO)CCCN(CCS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol?
The InChIKey is UTKGASINRKDQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-2-9-17(15-19)10-6-11-18(14-17)12-13-22(20,21)16-7-4-3-5-8-16/h2-5,7-8,19H,1,6,9-15H2.
What are the key properties of [1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol?
[1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol has a molecular weight of 323.46 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(benzenesulfonyl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol is sourced from PubChem (CID 70752283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).