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

C14H16FNO4S — CID 63362196

IUPAC4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CCCOC1)c1ccc(F)cc1C#CCO
InChIInChI=1S/C14H16FNO4S/c15-12-5-6-14(11(9-12)3-1-7-17)21(18,19)16-13-4-2-8-20-10-13/h5-6,9,13,16-17H,2,4,7-8,10H2
InChIKeyHDSZTEPZWHSXBY-UHFFFAOYSA-N
MW313.35 g/mol
LogP0.63
Rot. Bonds3

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

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide (PubChem CID 63362196) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide
PubChem CID63362196
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CCCOC1)c1ccc(F)cc1C#CCO
InChIInChI=1S/C14H16FNO4S/c15-12-5-6-14(11(9-12)3-1-7-17)21(18,19)16-13-4-2-8-20-10-13/h5-6,9,13,16-17H,2,4,7-8,10H2
InChIKeyHDSZTEPZWHSXBY-UHFFFAOYSA-N
XLogP0.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 54926202
2-bromo-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 80713106
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844745
2,6-difluoro-3-(oxan-3-ylsulfamoyl)benzoic acid
CID 63363895
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide
CID 103064513
methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 60824282
2-bromo-5-(hydroxymethyl)-N-(oxan-3-yl)thiophene-3-sulfonamide
CID 114135006
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104764998
N-cyclobutyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62416791
4-bromo-2-chloro-N-(oxan-3-yl)benzenesulfonamide
CID 63362034
N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine
CID 63363472
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide
CID 81112699

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide (CID 63362196) is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide is O=S(=O)(NC1CCCOC1)c1ccc(F)cc1C#CCO.
What is the InChIKey of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide?
The InChIKey is HDSZTEPZWHSXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c15-12-5-6-14(11(9-12)3-1-7-17)21(18,19)16-13-4-2-8-20-10-13/h5-6,9,13,16-17H,2,4,7-8,10H2.
What are the key properties of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide?
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide has a molecular weight of 313.35 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide is sourced from PubChem (CID 63362196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).