4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide

C14H18FNO4S — CID 104764998

IUPAC4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
SMILESCOC(C)(C)CNS(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C14H18FNO4S/c1-14(2,20-3)10-16-21(18,19)13-7-6-12(15)9-11(13)5-4-8-17/h6-7,9,16-17H,8,10H2,1-3H3
InChIKeyMHUGFKZOUANDMI-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.87
Rot. Bonds5

About 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide (PubChem CID 104764998) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
PubChem CID104764998
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
SMILESCOC(C)(C)CNS(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C14H18FNO4S/c1-14(2,20-3)10-16-21(18,19)13-7-6-12(15)9-11(13)5-4-8-17/h6-7,9,16-17H,8,10H2,1-3H3
InChIKeyMHUGFKZOUANDMI-UHFFFAOYSA-N
XLogP0.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.87
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 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide (CID 104764998) is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide is COC(C)(C)CNS(=O)(=O)c1ccc(F)cc1C#CCO.
What is the InChIKey of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide?
The InChIKey is MHUGFKZOUANDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-14(2,20-3)10-16-21(18,19)13-7-6-12(15)9-11(13)5-4-8-17/h6-7,9,16-17H,8,10H2,1-3H3.
What are the key properties of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide?
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide has a molecular weight of 315.37 g/mol, XLogP of 0.87, 5 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-(2-methoxy-2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 104764998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).