2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide

C14H17FN2O3S — CID 60843970

IUPAC2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
SMILESNCC#Cc1cc(F)ccc1S(=O)(=O)NC1CCOCC1
InChIInChI=1S/C14H17FN2O3S/c15-12-3-4-14(11(10-12)2-1-7-16)21(18,19)17-13-5-8-20-9-6-13/h3-4,10,13,17H,5-9,16H2
InChIKeyVHMKETKWGMWZMD-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.59
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide

2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 60843970) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
PubChem CID60843970
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
SMILESNCC#Cc1cc(F)ccc1S(=O)(=O)NC1CCOCC1
InChIInChI=1S/C14H17FN2O3S/c15-12-3-4-14(11(10-12)2-1-7-16)21(18,19)17-13-5-8-20-9-6-13/h3-4,10,13,17H,5-9,16H2
InChIKeyVHMKETKWGMWZMD-UHFFFAOYSA-N
XLogP0.59
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide 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 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide (CID 60843970) is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide is NCC#Cc1cc(F)ccc1S(=O)(=O)NC1CCOCC1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is VHMKETKWGMWZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c15-12-3-4-14(11(10-12)2-1-7-16)21(18,19)17-13-5-8-20-9-6-13/h3-4,10,13,17H,5-9,16H2.
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 60843970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).