2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide

C13H15FN2O2S2 — CID 103064513

IUPAC2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide
SMILESNCC#Cc1cc(F)ccc1S(=O)(=O)NC1CCSC1
InChIInChI=1S/C13H15FN2O2S2/c14-11-3-4-13(10(8-11)2-1-6-15)20(17,18)16-12-5-7-19-9-12/h3-4,8,12,16H,5-7,9,15H2
InChIKeyONHPESLFNFFHLZ-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.92
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide

2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 103064513) has the molecular formula C13H15FN2O2S2 and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID103064513
Molecular FormulaC13H15FN2O2S2
Molecular Weight314.41 g/mol
Exact Mass314.06
IUPAC Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide
SMILESNCC#Cc1cc(F)ccc1S(=O)(=O)NC1CCSC1
InChIInChI=1S/C13H15FN2O2S2/c14-11-3-4-13(10(8-11)2-1-6-15)20(17,18)16-12-5-7-19-9-12/h3-4,8,12,16H,5-7,9,15H2
InChIKeyONHPESLFNFFHLZ-UHFFFAOYSA-N
XLogP0.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.92
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

2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide
CID 103064470
N-cyclopropyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 54926202
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
CID 61167092
2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 60845361
2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]acetamide
CID 60843766
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 64687486
methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate
CID 103836299
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide
CID 63362196
2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide
CID 60845886
2-amino-4-bromo-N-(thiolan-3-yl)benzenesulfonamide
CID 103062283
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide
CID 60846049
2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297965

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide (CID 103064513) is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide is NCC#Cc1cc(F)ccc1S(=O)(=O)NC1CCSC1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is ONHPESLFNFFHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S2/c14-11-3-4-13(10(8-11)2-1-6-15)20(17,18)16-12-5-7-19-9-12/h3-4,8,12,16H,5-7,9,15H2.
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 103064513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).