2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide

C14H19FN2O2S — CID 61167092

IUPAC2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
SMILESCC(C)(C)CNS(=O)(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C14H19FN2O2S/c1-14(2,3)10-17-20(18,19)13-7-6-12(15)9-11(13)5-4-8-16/h6-7,9,17H,8,10,16H2,1-3H3
InChIKeyBRWOYTNQWBPAMD-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.46
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide

2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide (PubChem CID 61167092) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
PubChem CID61167092
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
SMILESCC(C)(C)CNS(=O)(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C14H19FN2O2S/c1-14(2,3)10-17-20(18,19)13-7-6-12(15)9-11(13)5-4-8-16/h6-7,9,17H,8,10,16H2,1-3H3
InChIKeyBRWOYTNQWBPAMD-UHFFFAOYSA-N
XLogP1.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]acetamide
CID 60843766
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide
CID 60846049
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104764998
2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 60845361
2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide
CID 60845886
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 64687486
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide
CID 103064513
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 116529303
2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61447521
methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 60824282
4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103464034
N-(2,2-dimethylpropyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61168671

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide (CID 61167092) is 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide is CC(C)(C)CNS(=O)(=O)c1ccc(F)cc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide?
The InChIKey is BRWOYTNQWBPAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-14(2,3)10-17-20(18,19)13-7-6-12(15)9-11(13)5-4-8-16/h6-7,9,17H,8,10,16H2,1-3H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide has a molecular weight of 298.38 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 61167092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).