4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide

C13H16FNO3S — CID 23655206

IUPAC4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(F)cc1C#CCCCCO
InChIInChI=1S/C13H16FNO3S/c1-15-19(17,18)13-8-7-12(14)10-11(13)6-4-2-3-5-9-16/h7-8,10,15-16H,2-3,5,9H2,1H3
InChIKeyCVZWEGNOMOFJDI-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.25
Rot. Bonds5

About 4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide

4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide (PubChem CID 23655206) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide
PubChem CID23655206
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(F)cc1C#CCCCCO
InChIInChI=1S/C13H16FNO3S/c1-15-19(17,18)13-8-7-12(14)10-11(13)6-4-2-3-5-9-16/h7-8,10,15-16H,2-3,5,9H2,1H3
InChIKeyCVZWEGNOMOFJDI-UHFFFAOYSA-N
XLogP1.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide (CID 23655206) is 4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(F)cc1C#CCCCCO.
What is the InChIKey of 4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide?
The InChIKey is CVZWEGNOMOFJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-15-19(17,18)13-8-7-12(14)10-11(13)6-4-2-3-5-9-16/h7-8,10,15-16H,2-3,5,9H2,1H3.
What are the key properties of 4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide?
4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide has a molecular weight of 285.34 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(6-hydroxyhex-1-ynyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 23655206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).