4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide

C13H17FN2O2S — CID 107652309

IUPAC4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C13H17FN2O2S/c1-3-16(4-2)19(17,18)12-8-7-11(6-5-9-15)13(14)10-12/h7-8,10H,3-4,9,15H2,1-2H3
InChIKeyPCCQKJLARGUECW-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.17
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide

4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide (PubChem CID 107652309) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide
PubChem CID107652309
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C13H17FN2O2S/c1-3-16(4-2)19(17,18)12-8-7-11(6-5-9-15)13(14)10-12/h7-8,10H,3-4,9,15H2,1-2H3
InChIKeyPCCQKJLARGUECW-UHFFFAOYSA-N
XLogP1.17
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide
CID 107652699
N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107650437
4-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzenesulfonamide
CID 107652771
4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 107652598
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107652725
4-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-3-fluoro-N-methylbenzenesulfonamide
CID 107652736
4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide
CID 107652419
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide
CID 65437288
3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine
CID 107652358
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methyltetrazol-5-yl)benzenesulfonamide
CID 107652797
4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide
CID 107652840
2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
CID 107650604

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide (CID 107652309) is 4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C#CCN)c(F)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide?
The InChIKey is PCCQKJLARGUECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-3-16(4-2)19(17,18)12-8-7-11(6-5-9-15)13(14)10-12/h7-8,10H,3-4,9,15H2,1-2H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide has a molecular weight of 284.36 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide is sourced from PubChem (CID 107652309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).