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

C14H19FN2O2S — CID 116529228

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C14H19FN2O2S/c1-4-14(2,3)17-20(18,19)13-8-7-11(6-5-9-16)10-12(13)15/h7-8,10,17H,4,9,16H2,1-3H3
InChIKeyCMXINYWAXDRWJQ-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.60
Rot. Bonds4

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

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 116529228) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID116529228
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C14H19FN2O2S/c1-4-14(2,3)17-20(18,19)13-8-7-11(6-5-9-16)10-12(13)15/h7-8,10,17H,4,9,16H2,1-3H3
InChIKeyCMXINYWAXDRWJQ-UHFFFAOYSA-N
XLogP1.60
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60844090
4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103464034
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 116529303
2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]acetamide
CID 116529248
2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea
CID 116529603
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 116529485
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 116529690
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide
CID 116529413
4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide
CID 116529386
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116529416
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529048
4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene
CID 60813948

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide (CID 116529228) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)NS(=O)(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is CMXINYWAXDRWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-4-14(2,3)17-20(18,19)13-8-7-11(6-5-9-16)10-12(13)15/h7-8,10,17H,4,9,16H2,1-3H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 298.38 g/mol, XLogP of 1.60, 4 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)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 116529228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).