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

C15H19NO4S — CID 60844241

IUPAC3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
SMILESO=S(=O)(c1ccccc1C#CCO)N1CCC(CO)CC1
InChIInChI=1S/C15H19NO4S/c17-11-3-5-14-4-1-2-6-15(14)21(19,20)16-9-7-13(12-18)8-10-16/h1-2,4,6,13,17-18H,7-12H2
InChIKeyFKOFNJUURLULQZ-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.42
Rot. Bonds3

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

3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol (PubChem CID 60844241) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
PubChem CID60844241
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
SMILESO=S(=O)(c1ccccc1C#CCO)N1CCC(CO)CC1
InChIInChI=1S/C15H19NO4S/c17-11-3-5-14-4-1-2-6-15(14)21(19,20)16-9-7-13(12-18)8-10-16/h1-2,4,6,13,17-18H,7-12H2
InChIKeyFKOFNJUURLULQZ-UHFFFAOYSA-N
XLogP0.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenol
CID 81241911
3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 60844239
4-[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-1,4-diazepan-2-one
CID 65363814
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 43246304
[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methanol
CID 66570215
N-cyclohexyl-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60823066
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60822863
2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 83016568
3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 61422153
2-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
CID 8868910

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol (CID 60844241) is 3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol is O=S(=O)(c1ccccc1C#CCO)N1CCC(CO)CC1.
What is the InChIKey of 3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol?
The InChIKey is FKOFNJUURLULQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-11-3-5-14-4-1-2-6-15(14)21(19,20)16-9-7-13(12-18)8-10-16/h1-2,4,6,13,17-18H,7-12H2.
What are the key properties of 3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol?
3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol has a molecular weight of 309.39 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 60844241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).