2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide

C13H17FN2O3S — CID 60846049

IUPAC2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C13H17FN2O3S/c1-2-19-9-8-16-20(17,18)13-6-5-12(14)10-11(13)4-3-7-15/h5-6,10,16H,2,7-9,15H2,1H3
InChIKeyYIPPQNQPQQQWHJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.45
Rot. Bonds6

About 2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide

2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide (PubChem CID 60846049) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide
PubChem CID60846049
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C13H17FN2O3S/c1-2-19-9-8-16-20(17,18)13-6-5-12(14)10-11(13)4-3-7-15/h5-6,10,16H,2,7-9,15H2,1H3
InChIKeyYIPPQNQPQQQWHJ-UHFFFAOYSA-N
XLogP0.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
CID 61167092
2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]acetamide
CID 60843766
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzamide
CID 60822238
N-(2-ethoxyethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 60844392
2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 60845361
2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide
CID 60845886
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 64687486
3-[2-(3-ethoxypropoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 65181168
N-(2-ethoxyethyl)-5-fluoro-2-(propylaminomethyl)benzenesulfonamide
CID 106020014
4-(aminomethyl)-2-chloro-N-(2-ethoxyethyl)benzenesulfonamide
CID 113370382
2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61447521
N-(2-ethoxyethyl)-3-fluorobenzenesulfonamide
CID 47304916

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide (CID 60846049) is 2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide is CCOCCNS(=O)(=O)c1ccc(F)cc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide?
The InChIKey is YIPPQNQPQQQWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-2-19-9-8-16-20(17,18)13-6-5-12(14)10-11(13)4-3-7-15/h5-6,10,16H,2,7-9,15H2,1H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide has a molecular weight of 300.36 g/mol, XLogP of 0.45, 6 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)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 60846049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).