N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide

C11H13FN2O2S — CID 54966478

IUPACN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(C#CCN)ccc1F
InChIInChI=1S/C11H13FN2O2S/c1-17(15,16)14-8-10-7-9(3-2-6-13)4-5-11(10)12/h4-5,7,14H,6,8,13H2,1H3
InChIKeyFOIIQOWFISBGIZ-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.19
Rot. Bonds3

About N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide

N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide (PubChem CID 54966478) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide
PubChem CID54966478
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC NameN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(C#CCN)ccc1F
InChIInChI=1S/C11H13FN2O2S/c1-17(15,16)14-8-10-7-9(3-2-6-13)4-5-11(10)12/h4-5,7,14H,6,8,13H2,1H3
InChIKeyFOIIQOWFISBGIZ-UHFFFAOYSA-N
XLogP0.19
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide (CID 54966478) is N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(C#CCN)ccc1F.
What is the InChIKey of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is FOIIQOWFISBGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-17(15,16)14-8-10-7-9(3-2-6-13)4-5-11(10)12/h4-5,7,14H,6,8,13H2,1H3.
What are the key properties of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide?
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 256.30 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 54966478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).