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

C14H18FNO4S — CID 116529182

IUPACN-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCOC(C)CNS(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C14H18FNO4S/c1-3-20-11(2)10-16-21(18,19)14-7-6-12(5-4-8-17)9-13(14)15/h6-7,9,11,16-17H,3,8,10H2,1-2H3
InChIKeyQMNJYXSMLOHZAD-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.87
Rot. Bonds6

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

N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (PubChem CID 116529182) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
PubChem CID116529182
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC NameN-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCOC(C)CNS(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C14H18FNO4S/c1-3-20-11(2)10-16-21(18,19)14-7-6-12(5-4-8-17)9-13(14)15/h6-7,9,11,16-17H,3,8,10H2,1-2H3
InChIKeyQMNJYXSMLOHZAD-UHFFFAOYSA-N
XLogP0.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 116529198
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529048
methyl 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 116528933
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide
CID 116528980
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 116529124
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide
CID 54926247
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 116529137
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 116529070
N-(2-ethoxypropyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106078669
N-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529197
2-fluoro-N-(furan-2-ylmethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116528903

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The IUPAC name of N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (CID 116529182) is N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is CCOC(C)CNS(=O)(=O)c1ccc(C#CCO)cc1F.
What is the InChIKey of N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The InChIKey is QMNJYXSMLOHZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-3-20-11(2)10-16-21(18,19)14-7-6-12(5-4-8-17)9-13(14)15/h6-7,9,11,16-17H,3,8,10H2,1-2H3.
What are the key properties of N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide has a molecular weight of 315.37 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 116529182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).