N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide

C11H13FN2O2S — CID 65437288

IUPACN-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C#CCN)c(F)c1
InChIInChI=1S/C11H13FN2O2S/c1-2-17(15,16)14-10-6-5-9(4-3-7-13)11(12)8-10/h5-6,8,14H,2,7,13H2,1H3
InChIKeyVOWQSZLOCLMQPP-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.90
Rot. Bonds3

About N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide

N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide (PubChem CID 65437288) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide
PubChem CID65437288
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C#CCN)c(F)c1
InChIInChI=1S/C11H13FN2O2S/c1-2-17(15,16)14-10-6-5-9(4-3-7-13)11(12)8-10/h5-6,8,14H,2,7,13H2,1H3
InChIKeyVOWQSZLOCLMQPP-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
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-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide (CID 65437288) is N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C#CCN)c(F)c1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide?
The InChIKey is VOWQSZLOCLMQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-2-17(15,16)14-10-6-5-9(4-3-7-13)11(12)8-10/h5-6,8,14H,2,7,13H2,1H3.
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide?
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide has a molecular weight of 256.30 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide is sourced from PubChem (CID 65437288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).