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

C15H19NO4S — CID 60844239

IUPAC3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
SMILESO=S(=O)(c1ccc(C#CCO)cc1)N1CCC(CO)CC1
InChIInChI=1S/C15H19NO4S/c17-11-1-2-13-3-5-15(6-4-13)21(19,20)16-9-7-14(12-18)8-10-16/h3-6,14,17-18H,7-12H2
InChIKeyXFJOTMFDNJKDRG-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.42
Rot. Bonds3

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

3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol (PubChem CID 60844239) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
PubChem CID60844239
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
SMILESO=S(=O)(c1ccc(C#CCO)cc1)N1CCC(CO)CC1
InChIInChI=1S/C15H19NO4S/c17-11-1-2-13-3-5-15(6-4-13)21(19,20)16-9-7-14(12-18)8-10-16/h3-6,14,17-18H,7-12H2
InChIKeyXFJOTMFDNJKDRG-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

3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 79180844
3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 115966566
3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 60844241
3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 61422153
4-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-N-methylbenzamide
CID 60958439
3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844085
3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60845822
3-[4-(2-ethylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60845292
3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824409
3-[4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-amine
CID 64598667
4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol
CID 60823033
3-[4-(3-ethylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60823840

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol (CID 60844239) is 3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol is O=S(=O)(c1ccc(C#CCO)cc1)N1CCC(CO)CC1.
What is the InChIKey of 3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol?
The InChIKey is XFJOTMFDNJKDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-11-1-2-13-3-5-15(6-4-13)21(19,20)16-9-7-14(12-18)8-10-16/h3-6,14,17-18H,7-12H2.
What are the key properties of 3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol?
3-[4-[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-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 60844239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).