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

C14H17FN2O2S — CID 107652358

IUPAC3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine
SMILESNCC#Cc1ccc(S(=O)(=O)N2CCCCC2)cc1F
InChIInChI=1S/C14H17FN2O2S/c15-14-11-13(7-6-12(14)5-4-8-16)20(18,19)17-9-2-1-3-10-17/h6-7,11H,1-3,8-10,16H2
InChIKeyISQBNUFCMAXAPJ-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.31
Rot. Bonds2

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

3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine (PubChem CID 107652358) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine
PubChem CID107652358
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine
SMILESNCC#Cc1ccc(S(=O)(=O)N2CCCCC2)cc1F
InChIInChI=1S/C14H17FN2O2S/c15-14-11-13(7-6-12(14)5-4-8-16)20(18,19)17-9-2-1-3-10-17/h6-7,11H,1-3,8-10,16H2
InChIKeyISQBNUFCMAXAPJ-UHFFFAOYSA-N
XLogP1.31
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.31
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-ol
CID 107650475
4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide
CID 107652309
4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide
CID 107652699
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 107652598
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 107652609
1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 103357681
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197583
1-(4-fluoro-3-propan-2-ylphenyl)sulfonylpiperidine
CID 167493867
1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
CID 8721927
1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799661
(2-methyl-4-piperidin-1-ylsulfonylphenyl)methanamine
CID 106919079

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine?
The IUPAC name of 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine (CID 107652358) is 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine.
What is the SMILES notation for 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine?
The canonical SMILES for 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine is NCC#Cc1ccc(S(=O)(=O)N2CCCCC2)cc1F.
What is the InChIKey of 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine?
The InChIKey is ISQBNUFCMAXAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c15-14-11-13(7-6-12(14)5-4-8-16)20(18,19)17-9-2-1-3-10-17/h6-7,11H,1-3,8-10,16H2.
What are the key properties of 3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine?
3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine has a molecular weight of 296.37 g/mol, XLogP of 1.31, 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-amine is sourced from PubChem (CID 107652358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).