2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide

C13H16FNO4S — CID 65436088

IUPAC2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
SMILESCCOCCS(=O)(=O)Nc1ccc(C#CCO)c(F)c1
InChIInChI=1S/C13H16FNO4S/c1-2-19-8-9-20(17,18)15-12-6-5-11(4-3-7-16)13(14)10-12/h5-6,10,15-16H,2,7-9H2,1H3
InChIKeyGVGSMKYBORWLCI-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.95
Rot. Bonds6

About 2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide

2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide (PubChem CID 65436088) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
PubChem CID65436088
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
SMILESCCOCCS(=O)(=O)Nc1ccc(C#CCO)c(F)c1
InChIInChI=1S/C13H16FNO4S/c1-2-19-8-9-20(17,18)15-12-6-5-11(4-3-7-16)13(14)10-12/h5-6,10,15-16H,2,7-9H2,1H3
InChIKeyGVGSMKYBORWLCI-UHFFFAOYSA-N
XLogP0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide
CID 65435687
N-(4-bromo-3-fluorophenyl)-2-ethoxyethanesulfonamide
CID 65431442
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79592879
4-(2-ethoxyethylsulfonylamino)-2-fluorobenzenesulfonamide
CID 63246071
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 104780980
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide
CID 65437288
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
CID 63333882
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide
CID 81281029
2-ethoxy-N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide
CID 63246486
N-(3-chloro-4-hydroxyphenyl)-2-ethoxyethanesulfonamide
CID 64787721
2-ethoxy-N-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanesulfonamide
CID 63246299
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide?
The IUPAC name of 2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide (CID 65436088) is 2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide.
What is the SMILES notation for 2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide?
The canonical SMILES for 2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide is CCOCCS(=O)(=O)Nc1ccc(C#CCO)c(F)c1.
What is the InChIKey of 2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide?
The InChIKey is GVGSMKYBORWLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-2-19-8-9-20(17,18)15-12-6-5-11(4-3-7-16)13(14)10-12/h5-6,10,15-16H,2,7-9H2,1H3.
What are the key properties of 2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide?
2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide has a molecular weight of 301.34 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 65436088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).