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

C12H15FN2O2S — CID 54966479

IUPACN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1cc(C#CCN)ccc1F
InChIInChI=1S/C12H15FN2O2S/c1-2-18(16,17)15-9-11-8-10(4-3-7-14)5-6-12(11)13/h5-6,8,15H,2,7,9,14H2,1H3
InChIKeyHZXBSFZKGIRMRK-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.58
Rot. Bonds4

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

N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]ethanesulfonamide (PubChem CID 54966479) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]ethanesulfonamide
PubChem CID54966479
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC NameN-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1cc(C#CCN)ccc1F
InChIInChI=1S/C12H15FN2O2S/c1-2-18(16,17)15-9-11-8-10(4-3-7-14)5-6-12(11)13/h5-6,8,15H,2,7,9,14H2,1H3
InChIKeyHZXBSFZKGIRMRK-UHFFFAOYSA-N
XLogP0.58
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]ethanesulfonamide?
The IUPAC name of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]ethanesulfonamide (CID 54966479) is N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]ethanesulfonamide is CCS(=O)(=O)NCc1cc(C#CCN)ccc1F.
What is the InChIKey of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]ethanesulfonamide?
The InChIKey is HZXBSFZKGIRMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-2-18(16,17)15-9-11-8-10(4-3-7-14)5-6-12(11)13/h5-6,8,15H,2,7,9,14H2,1H3.
What are the key properties of N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]ethanesulfonamide?
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]ethanesulfonamide has a molecular weight of 270.33 g/mol, XLogP of 0.58, 4 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]ethanesulfonamide is sourced from PubChem (CID 54966479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).