4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide

C13H17FN2O2S — CID 107652419

IUPAC4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C13H17FN2O2S/c1-2-3-9-16-19(17,18)12-7-6-11(5-4-8-15)13(14)10-12/h6-7,10,16H,2-3,8-9,15H2,1H3
InChIKeyXLXFVGIQSINNJY-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.21
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide (PubChem CID 107652419) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide
PubChem CID107652419
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C13H17FN2O2S/c1-2-3-9-16-19(17,18)12-7-6-11(5-4-8-15)13(14)10-12/h6-7,10,16H,2-3,8-9,15H2,1H3
InChIKeyXLXFVGIQSINNJY-UHFFFAOYSA-N
XLogP1.21
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide
CID 107652309
4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide
CID 107652840
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107650446
4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide
CID 107652699
4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 107652598
N-[2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethyl]acetamide
CID 107650672
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methyltetrazol-5-yl)benzenesulfonamide
CID 107652797
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 107652609
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide
CID 65437288
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide
CID 107652863
4-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzenesulfonamide
CID 107652771
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197583

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide (CID 107652419) is 4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide is CCCCNS(=O)(=O)c1ccc(C#CCN)c(F)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide?
The InChIKey is XLXFVGIQSINNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-2-3-9-16-19(17,18)12-7-6-11(5-4-8-15)13(14)10-12/h6-7,10,16H,2-3,8-9,15H2,1H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide has a molecular weight of 284.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide is sourced from PubChem (CID 107652419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).