2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide

C12H8F2N2O4S — CID 62902175

IUPAC2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccon1)c1c(F)cc(F)cc1C#CCO
InChIInChI=1S/C12H8F2N2O4S/c13-9-6-8(2-1-4-17)12(10(14)7-9)21(18,19)16-11-3-5-20-15-11/h3,5-7,17H,4H2,(H,15,16)
InChIKeyPSMFVLYUCINYMZ-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.10
Rot. Bonds3

About 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide

2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 62902175) has the molecular formula C12H8F2N2O4S and a molecular weight of 314.27 g/mol. Its IUPAC name is 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID62902175
Molecular FormulaC12H8F2N2O4S
Molecular Weight314.27 g/mol
Exact Mass314.02
IUPAC Name2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccon1)c1c(F)cc(F)cc1C#CCO
InChIInChI=1S/C12H8F2N2O4S/c13-9-6-8(2-1-4-17)12(10(14)7-9)21(18,19)16-11-3-5-20-15-11/h3,5-7,17H,4H2,(H,15,16)
InChIKeyPSMFVLYUCINYMZ-UHFFFAOYSA-N
XLogP1.10
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.10
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 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide (CID 62902175) is 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide is O=S(=O)(Nc1ccon1)c1c(F)cc(F)cc1C#CCO.
What is the InChIKey of 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is PSMFVLYUCINYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O4S/c13-9-6-8(2-1-4-17)12(10(14)7-9)21(18,19)16-11-3-5-20-15-11/h3,5-7,17H,4H2,(H,15,16).
What are the key properties of 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide?
2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 314.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 62902175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).