4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide

C14H19FN2O2S — CID 107652699

IUPAC4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCCN(C(C)C)S(=O)(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C14H19FN2O2S/c1-4-17(11(2)3)20(18,19)13-8-7-12(6-5-9-16)14(15)10-13/h7-8,10-11H,4,9,16H2,1-3H3
InChIKeyGBEWXHVFMCYBPT-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.55
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 107652699) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide
PubChem CID107652699
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCCN(C(C)C)S(=O)(=O)c1ccc(C#CCN)c(F)c1
InChIInChI=1S/C14H19FN2O2S/c1-4-17(11(2)3)20(18,19)13-8-7-12(6-5-9-16)14(15)10-13/h7-8,10-11H,4,9,16H2,1-3H3
InChIKeyGBEWXHVFMCYBPT-UHFFFAOYSA-N
XLogP1.55
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.55
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,N-diethyl-3-fluorobenzenesulfonamide
CID 107652309
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107652725
4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 107652598
4-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-3-fluoro-N-methylbenzenesulfonamide
CID 107652736
4-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzenesulfonamide
CID 107652771
N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107650437
4-(3-aminoprop-1-ynyl)-N-(1-ethylsulfanylpropan-2-yl)-3-fluorobenzenesulfonamide
CID 107652840
4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide
CID 107652419
3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine
CID 107652358
N-ethyl-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43453699
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide
CID 65437288
N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651371

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide (CID 107652699) is 4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide is CCN(C(C)C)S(=O)(=O)c1ccc(C#CCN)c(F)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is GBEWXHVFMCYBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-4-17(11(2)3)20(18,19)13-8-7-12(6-5-9-16)14(15)10-13/h7-8,10-11H,4,9,16H2,1-3H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 298.38 g/mol, XLogP of 1.55, 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-ethyl-3-fluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 107652699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).