4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide

C13H12FN3O3S — CID 116529581

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NCc2ccon2)c(F)c1
InChIInChI=1S/C13H12FN3O3S/c14-12-8-10(2-1-6-15)3-4-13(12)21(18,19)16-9-11-5-7-20-17-11/h3-5,7-8,16H,6,9,15H2
InChIKeyYKIUHWSKFNOXFY-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.60
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide (PubChem CID 116529581) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
PubChem CID116529581
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NCc2ccon2)c(F)c1
InChIInChI=1S/C13H12FN3O3S/c14-12-8-10(2-1-6-15)3-4-13(12)21(18,19)16-9-11-5-7-20-17-11/h3-5,7-8,16H,6,9,15H2
InChIKeyYKIUHWSKFNOXFY-UHFFFAOYSA-N
XLogP0.60
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide (CID 116529581) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)NCc2ccon2)c(F)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide?
The InChIKey is YKIUHWSKFNOXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-12-8-10(2-1-6-15)3-4-13(12)21(18,19)16-9-11-5-7-20-17-11/h3-5,7-8,16H,6,9,15H2.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide has a molecular weight of 309.32 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 116529581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).