2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide

C12H14FN3O3S — CID 60845886

IUPAC2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide
SMILESCC(NS(=O)(=O)c1ccc(F)cc1C#CCN)C(N)=O
InChIInChI=1S/C12H14FN3O3S/c1-8(12(15)17)16-20(18,19)11-5-4-10(13)7-9(11)3-2-6-14/h4-5,7-8,16H,6,14H2,1H3,(H2,15,17)
InChIKeyKXXWEQCDSWZALO-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.71
Rot. Bonds4

About 2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide

2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide (PubChem CID 60845886) has the molecular formula C12H14FN3O3S and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide
PubChem CID60845886
Molecular FormulaC12H14FN3O3S
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC Name2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide
SMILESCC(NS(=O)(=O)c1ccc(F)cc1C#CCN)C(N)=O
InChIInChI=1S/C12H14FN3O3S/c1-8(12(15)17)16-20(18,19)11-5-4-10(13)7-9(11)3-2-6-14/h4-5,7-8,16H,6,14H2,1H3,(H2,15,17)
InChIKeyKXXWEQCDSWZALO-UHFFFAOYSA-N
XLogP-0.71
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
CID 61167092
2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60844140
2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 60845361
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 64687486
2-[(5-fluoro-2-methoxyphenyl)sulfonylamino]propanamide
CID 43890558
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide
CID 60846049
2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide
CID 60845321
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide
CID 103064513
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2,2-dimethylpropanamide
CID 60814903
methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61498035
2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide
CID 60821035

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide?
The IUPAC name of 2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide (CID 60845886) is 2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide.
What is the SMILES notation for 2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide?
The canonical SMILES for 2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide is CC(NS(=O)(=O)c1ccc(F)cc1C#CCN)C(N)=O.
What is the InChIKey of 2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide?
The InChIKey is KXXWEQCDSWZALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3S/c1-8(12(15)17)16-20(18,19)11-5-4-10(13)7-9(11)3-2-6-14/h4-5,7-8,16H,6,14H2,1H3,(H2,15,17).
What are the key properties of 2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide?
2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide has a molecular weight of 299.33 g/mol, XLogP of -0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide is sourced from PubChem (CID 60845886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).