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

C15H19NO4S — CID 115966566

IUPAC3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
SMILESCC(O)C1CCN(S(=O)(=O)c2ccc(C#CCO)cc2)C1
InChIInChI=1S/C15H19NO4S/c1-12(18)14-8-9-16(11-14)21(19,20)15-6-4-13(5-7-15)3-2-10-17/h4-7,12,14,17-18H,8-11H2,1H3
InChIKeyLWNCDAHOSGDXQZ-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.42
Rot. Bonds3

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

3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol (PubChem CID 115966566) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
PubChem CID115966566
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
SMILESCC(O)C1CCN(S(=O)(=O)c2ccc(C#CCO)cc2)C1
InChIInChI=1S/C15H19NO4S/c1-12(18)14-8-9-16(11-14)21(19,20)15-6-4-13(5-7-15)3-2-10-17/h4-7,12,14,17-18H,8-11H2,1H3
InChIKeyLWNCDAHOSGDXQZ-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

4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
CID 112626701
1-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115966431
3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 60844239
1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 112627675
3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 79180844
3-[4-(2-ethylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60845292
5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonyl-1H-pyridin-2-one
CID 112627112
1-[1-(1H-pyrrol-3-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 112627588
3-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60845822
4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol
CID 60823033
5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 103990794
1-[1-[4-(2-chloroethyl)phenyl]sulfonylpiperidin-4-yl]ethanol
CID 103834553

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol (CID 115966566) is 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol is CC(O)C1CCN(S(=O)(=O)c2ccc(C#CCO)cc2)C1.
What is the InChIKey of 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol?
The InChIKey is LWNCDAHOSGDXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-12(18)14-8-9-16(11-14)21(19,20)15-6-4-13(5-7-15)3-2-10-17/h4-7,12,14,17-18H,8-11H2,1H3.
What are the key properties of 3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol?
3-[4-[3-(1-hydroxyethyl)pyrrolidin-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-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 115966566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).