4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide

C11H8FN3O3S2 — CID 114913892

IUPAC4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cnns1)c1ccc(F)cc1C#CCO
InChIInChI=1S/C11H8FN3O3S2/c12-9-3-4-10(8(6-9)2-1-5-16)20(17,18)14-11-7-13-15-19-11/h3-4,6-7,14,16H,5H2
InChIKeyORDMGPBBLVHZKX-UHFFFAOYSA-N
MW313.34 g/mol
LogP0.82
Rot. Bonds3

About 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide (PubChem CID 114913892) has the molecular formula C11H8FN3O3S2 and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
PubChem CID114913892
Molecular FormulaC11H8FN3O3S2
Molecular Weight313.34 g/mol
Exact Mass313.00
IUPAC Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cnns1)c1ccc(F)cc1C#CCO
InChIInChI=1S/C11H8FN3O3S2/c12-9-3-4-10(8(6-9)2-1-5-16)20(17,18)14-11-7-13-15-19-11/h3-4,6-7,14,16H,5H2
InChIKeyORDMGPBBLVHZKX-UHFFFAOYSA-N
XLogP0.82
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide (CID 114913892) is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1cnns1)c1ccc(F)cc1C#CCO.
What is the InChIKey of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is ORDMGPBBLVHZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O3S2/c12-9-3-4-10(8(6-9)2-1-5-16)20(17,18)14-11-7-13-15-19-11/h3-4,6-7,14,16H,5H2.
What are the key properties of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide?
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 313.34 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 114913892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).