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

C14H19FN2O2S — CID 116529413

IUPAC4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide
SMILESCCCN(CC)S(=O)(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C14H19FN2O2S/c1-3-10-17(4-2)20(18,19)14-8-7-12(6-5-9-16)11-13(14)15/h7-8,11H,3-4,9-10,16H2,1-2H3
InChIKeyPGDCYSVULFHFHZ-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.56
Rot. Bonds5

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

4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide (PubChem CID 116529413) 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-2-fluoro-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide
PubChem CID116529413
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide
SMILESCCCN(CC)S(=O)(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C14H19FN2O2S/c1-3-10-17(4-2)20(18,19)14-8-7-12(6-5-9-16)11-13(14)15/h7-8,11H,3-4,9-10,16H2,1-2H3
InChIKeyPGDCYSVULFHFHZ-UHFFFAOYSA-N
XLogP1.56
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.56
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

2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
CID 116529055
3-(3-aminoprop-1-ynyl)-N-ethyl-N-propylbenzenesulfonamide
CID 54926868
2-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 60846237
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116529416
4-(3-aminoprop-1-ynyl)-N-(1-cyclopropylethyl)-2-fluoro-N-methylbenzenesulfonamide
CID 116529347
4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 116529477
4-(aminomethyl)-2-fluoro-N,N-dipropylbenzenesulfonamide
CID 79186743
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 116529526
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 116529228
2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide
CID 60844109
4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103464034
4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide
CID 113224293

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide (CID 116529413) is 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide is CCCN(CC)S(=O)(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide?
The InChIKey is PGDCYSVULFHFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-3-10-17(4-2)20(18,19)14-8-7-12(6-5-9-16)11-13(14)15/h7-8,11H,3-4,9-10,16H2,1-2H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide has a molecular weight of 298.38 g/mol, XLogP of 1.56, 5 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-2-fluoro-N-propylbenzenesulfonamide is sourced from PubChem (CID 116529413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).