3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol

C14H16FNO3S — CID 107650475

IUPAC3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
SMILESO=S(=O)(c1ccc(C#CCO)c(F)c1)N1CCCCC1
InChIInChI=1S/C14H16FNO3S/c15-14-11-13(7-6-12(14)5-4-10-17)20(18,19)16-8-2-1-3-9-16/h6-7,11,17H,1-3,8-10H2
InChIKeyFBHRNJQUGOKDEK-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.34
Rot. Bonds2

About 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol

3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol (PubChem CID 107650475) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
PubChem CID107650475
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
SMILESO=S(=O)(c1ccc(C#CCO)c(F)c1)N1CCCCC1
InChIInChI=1S/C14H16FNO3S/c15-14-11-13(7-6-12(14)5-4-10-17)20(18,19)16-8-2-1-3-9-16/h6-7,11,17H,1-3,8-10H2
InChIKeyFBHRNJQUGOKDEK-UHFFFAOYSA-N
XLogP1.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine
CID 107652358
3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824409
N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107650437
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-4-ylbenzenesulfonamide
CID 107650477
3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651653
1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799661
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
N-(2,2-dimethylcyclopropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107651141
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107650446
N-(2-cyclopropylpropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107651966
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 107651957
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107651261

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol (CID 107650475) is 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol is O=S(=O)(c1ccc(C#CCO)c(F)c1)N1CCCCC1.
What is the InChIKey of 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol?
The InChIKey is FBHRNJQUGOKDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c15-14-11-13(7-6-12(14)5-4-10-17)20(18,19)16-8-2-1-3-9-16/h6-7,11,17H,1-3,8-10H2.
What are the key properties of 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol?
3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol has a molecular weight of 297.35 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 107650475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).