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

C14H19FN2O3S — CID 116529485

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
SMILESCOCCCCNS(=O)(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C14H19FN2O3S/c1-20-10-3-2-9-17-21(18,19)14-7-6-12(5-4-8-16)11-13(14)15/h6-7,11,17H,2-3,8-10,16H2,1H3
InChIKeyASTAQJATDYFBPZ-UHFFFAOYSA-N
MW314.38 g/mol
LogP0.84
Rot. Bonds7

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

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide (PubChem CID 116529485) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
PubChem CID116529485
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
SMILESCOCCCCNS(=O)(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C14H19FN2O3S/c1-20-10-3-2-9-17-21(18,19)14-7-6-12(5-4-8-16)11-13(14)15/h6-7,11,17H,2-3,8-10,16H2,1H3
InChIKeyASTAQJATDYFBPZ-UHFFFAOYSA-N
XLogP0.84
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.84
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

4-(aminomethyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 106054066
2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea
CID 116529603
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 116529303
4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103464034
2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]acetamide
CID 116529248
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 116529228
4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide
CID 60844319
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 116529124
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63963333
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 60846325
5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106053966

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide (CID 116529485) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide is COCCCCNS(=O)(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide?
The InChIKey is ASTAQJATDYFBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-20-10-3-2-9-17-21(18,19)14-7-6-12(5-4-8-16)11-13(14)15/h6-7,11,17H,2-3,8-10,16H2,1H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide has a molecular weight of 314.38 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide is sourced from PubChem (CID 116529485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).