1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol

C14H17FN2O3S — CID 61439582

IUPAC1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol
SMILESNCC#Cc1cc(F)ccc1S(=O)(=O)N1CCCC(O)C1
InChIInChI=1S/C14H17FN2O3S/c15-12-5-6-14(11(9-12)3-1-7-16)21(19,20)17-8-2-4-13(18)10-17/h5-6,9,13,18H,2,4,7-8,10,16H2
InChIKeyMSBYIZKZWUXENE-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.28
Rot. Bonds2

About 1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol

1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol (PubChem CID 61439582) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol.

Molecular Properties

Compound Name1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol
PubChem CID61439582
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol
SMILESNCC#Cc1cc(F)ccc1S(=O)(=O)N1CCCC(O)C1
InChIInChI=1S/C14H17FN2O3S/c15-12-5-6-14(11(9-12)3-1-7-16)21(19,20)17-8-2-4-13(18)10-17/h5-6,9,13,18H,2,4,7-8,10,16H2
InChIKeyMSBYIZKZWUXENE-UHFFFAOYSA-N
XLogP0.28
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 66291100
(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-amine
CID 93274616
(3R)-1-(2-amino-5-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 94895330
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963
3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 81470671
1-[(2,4-difluorophenyl)methylsulfonyl]piperidin-3-ol
CID 110018860
2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 43503059
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 64687486
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409951
1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971709
1-(2-amino-5-bromo-4-fluorophenyl)sulfonylpiperidin-3-ol
CID 106491404
1-(2-amino-4-fluorophenyl)sulfonylazetidin-3-ol
CID 107212176

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol?
The IUPAC name of 1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol (CID 61439582) is 1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol.
What is the SMILES notation for 1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol?
The canonical SMILES for 1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol is NCC#Cc1cc(F)ccc1S(=O)(=O)N1CCCC(O)C1.
What is the InChIKey of 1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol?
The InChIKey is MSBYIZKZWUXENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c15-12-5-6-14(11(9-12)3-1-7-16)21(19,20)17-8-2-4-13(18)10-17/h5-6,9,13,18H,2,4,7-8,10,16H2.
What are the key properties of 1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol?
1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol has a molecular weight of 312.37 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylpiperidin-3-ol is sourced from PubChem (CID 61439582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).