3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol

C13H15NO3S — CID 60824409

IUPAC3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
SMILESO=S(=O)(c1cccc(C#CCO)c1)N1CCCC1
InChIInChI=1S/C13H15NO3S/c15-10-4-6-12-5-3-7-13(11-12)18(16,17)14-8-1-2-9-14/h3,5,7,11,15H,1-2,8-10H2
InChIKeySAJRJMHLSXMWHG-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.81
Rot. Bonds2

About 3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol

3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol (PubChem CID 60824409) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
PubChem CID60824409
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
SMILESO=S(=O)(c1cccc(C#CCO)c1)N1CCCC1
InChIInChI=1S/C13H15NO3S/c15-10-4-6-12-5-3-7-13(11-12)18(16,17)14-8-1-2-9-14/h3,5,7,11,15H,1-2,8-10H2
InChIKeySAJRJMHLSXMWHG-UHFFFAOYSA-N
XLogP0.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 61422153
3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 102964098
1-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-3-methylpiperidin-4-ol
CID 114680718
3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
CID 60824588
3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 107650475
3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol
CID 60824742
3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824255
N-cyclopropyl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926862
3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 60844239
3-(4-hydroxybut-1-ynyl)-N-piperidin-1-ylbenzenesulfonamide
CID 83015509
1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol
CID 102964104
1-(3-methylsulfonylphenyl)sulfonylazepane
CID 6457455

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol (CID 60824409) is 3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol is O=S(=O)(c1cccc(C#CCO)c1)N1CCCC1.
What is the InChIKey of 3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol?
The InChIKey is SAJRJMHLSXMWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-10-4-6-12-5-3-7-13(11-12)18(16,17)14-8-1-2-9-14/h3,5,7,11,15H,1-2,8-10H2.
What are the key properties of 3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol?
3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol has a molecular weight of 265.33 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 60824409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).