3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide

C14H11FN2O3S — CID 60813252

IUPAC3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C#CCO)n1)c1cccc(F)c1
InChIInChI=1S/C14H11FN2O3S/c15-11-4-1-7-13(10-11)21(19,20)17-14-8-2-5-12(16-14)6-3-9-18/h1-2,4-5,7-8,10,18H,9H2,(H,16,17)
InChIKeyXFSDEMDFQQAKSV-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.37
Rot. Bonds3

About 3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide

3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide (PubChem CID 60813252) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide
PubChem CID60813252
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C#CCO)n1)c1cccc(F)c1
InChIInChI=1S/C14H11FN2O3S/c15-11-4-1-7-13(10-11)21(19,20)17-14-8-2-5-12(16-14)6-3-9-18/h1-2,4-5,7-8,10,18H,9H2,(H,16,17)
InChIKeyXFSDEMDFQQAKSV-UHFFFAOYSA-N
XLogP1.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide (CID 60813252) is 3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cccc(C#CCO)n1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide?
The InChIKey is XFSDEMDFQQAKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c15-11-4-1-7-13(10-11)21(19,20)17-14-8-2-5-12(16-14)6-3-9-18/h1-2,4-5,7-8,10,18H,9H2,(H,16,17).
What are the key properties of 3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide?
3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide has a molecular weight of 306.32 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 60813252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).