3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

C14H16FNO3S — CID 116529043

IUPAC3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCC1CCCN1S(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C14H16FNO3S/c1-11-4-2-8-16(11)20(18,19)14-7-6-12(5-3-9-17)10-13(14)15/h6-7,10-11,17H,2,4,8-9H2,1H3
InChIKeyMSIIANZEJUYQRC-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.34
Rot. Bonds2

About 3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (PubChem CID 116529043) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
PubChem CID116529043
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCC1CCCN1S(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C14H16FNO3S/c1-11-4-2-8-16(11)20(18,19)14-7-6-12(5-3-9-17)10-13(14)15/h6-7,10-11,17H,2,4,8-9H2,1H3
InChIKeyMSIIANZEJUYQRC-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

[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882876
3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60973951
(2,6-dimethylpiperidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816431
N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529017
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclobutyl)benzenesulfonamide
CID 116529174
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 60815500
3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 124691037
[4-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]methanol
CID 79186814
2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 60957878
N-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529197
(2S)-1-(4-fluoro-2-methoxyphenyl)sulfonyl-2-methylpiperidine
CID 870139

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (CID 116529043) is 3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is CC1CCCN1S(=O)(=O)c1ccc(C#CCO)cc1F.
What is the InChIKey of 3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The InChIKey is MSIIANZEJUYQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-11-4-2-8-16(11)20(18,19)14-7-6-12(5-3-9-17)10-13(14)15/h6-7,10-11,17H,2,4,8-9H2,1H3.
What are the key properties of 3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]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-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 116529043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).