3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

C15H18FNO3S — CID 60823032

IUPAC3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCC1CCCN(S(=O)(=O)c2ccc(F)cc2C#CCO)C1
InChIInChI=1S/C15H18FNO3S/c1-12-4-2-8-17(11-12)21(19,20)15-7-6-14(16)10-13(15)5-3-9-18/h6-7,10,12,18H,2,4,8-9,11H2,1H3
InChIKeyDRBBXIFKJCWTRV-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.59
Rot. Bonds2

About 3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (PubChem CID 60823032) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
PubChem CID60823032
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCC1CCCN(S(=O)(=O)c2ccc(F)cc2C#CCO)C1
InChIInChI=1S/C15H18FNO3S/c1-12-4-2-8-17(11-12)21(19,20)15-7-6-14(16)10-13(15)5-3-9-18/h6-7,10,12,18H,2,4,8-9,11H2,1H3
InChIKeyDRBBXIFKJCWTRV-UHFFFAOYSA-N
XLogP1.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]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

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (CID 60823032) is 3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is CC1CCCN(S(=O)(=O)c2ccc(F)cc2C#CCO)C1.
What is the InChIKey of 3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The InChIKey is DRBBXIFKJCWTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-12-4-2-8-17(11-12)21(19,20)15-7-6-14(16)10-13(15)5-3-9-18/h6-7,10,12,18H,2,4,8-9,11H2,1H3.
What are the key properties of 3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol has a molecular weight of 311.38 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 60823032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).