3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

C16H21NO3S — CID 61422153

IUPAC3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCCC1CCN(S(=O)(=O)c2cccc(C#CCO)c2)CC1
InChIInChI=1S/C16H21NO3S/c1-2-14-8-10-17(11-9-14)21(19,20)16-7-3-5-15(13-16)6-4-12-18/h3,5,7,13-14,18H,2,8-12H2,1H3
InChIKeyTYNYIBLIRKYNKY-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.84
Rot. Bonds3

About 3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (PubChem CID 61422153) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
PubChem CID61422153
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCCC1CCN(S(=O)(=O)c2cccc(C#CCO)c2)CC1
InChIInChI=1S/C16H21NO3S/c1-2-14-8-10-17(11-9-14)21(19,20)16-7-3-5-15(13-16)6-4-12-18/h3,5,7,13-14,18H,2,8-12H2,1H3
InChIKeyTYNYIBLIRKYNKY-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824409
1-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-3-methylpiperidin-4-ol
CID 114680718
3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 102964098
3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 60844239
1-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 61253737
1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol
CID 102964104
N-cyclopropyl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926862
3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 83015854
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514
N-(1-cyclopropylethyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 54926250
N-(1-cyclopropylethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60824918
3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 115966566

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (CID 61422153) is 3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is CCC1CCN(S(=O)(=O)c2cccc(C#CCO)c2)CC1.
What is the InChIKey of 3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The InChIKey is TYNYIBLIRKYNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-2-14-8-10-17(11-9-14)21(19,20)16-7-3-5-15(13-16)6-4-12-18/h3,5,7,13-14,18H,2,8-12H2,1H3.
What are the key properties of 3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol has a molecular weight of 307.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 61422153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).