N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide

C12H14FNO3S — CID 104780935

IUPACN-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(F)c(C#CCCO)c1
InChIInChI=1S/C12H14FNO3S/c1-2-18(16,17)14-11-6-7-12(13)10(9-11)5-3-4-8-15/h6-7,9,14-15H,2,4,8H2,1H3
InChIKeyGJXWGDTZGJRYPJ-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.32
Rot. Bonds4

About N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide

N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide (PubChem CID 104780935) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
PubChem CID104780935
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC NameN-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(F)c(C#CCCO)c1
InChIInChI=1S/C12H14FNO3S/c1-2-18(16,17)14-11-6-7-12(13)10(9-11)5-3-4-8-15/h6-7,9,14-15H,2,4,8H2,1H3
InChIKeyGJXWGDTZGJRYPJ-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465765
N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 54922638
methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 104780900
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxyacetamide
CID 104780644
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-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide
CID 65435687
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 104780641
4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol
CID 79742605
N-(3-bromo-4-fluorophenyl)ethanesulfonamide
CID 104779628
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
CID 102922448
N-(4-fluoro-3-formylphenyl)ethanesulfonamide
CID 58259141

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide (CID 104780935) is N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(F)c(C#CCCO)c1.
What is the InChIKey of N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide?
The InChIKey is GJXWGDTZGJRYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-2-18(16,17)14-11-6-7-12(13)10(9-11)5-3-4-8-15/h6-7,9,14-15H,2,4,8H2,1H3.
What are the key properties of N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide?
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide has a molecular weight of 271.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 104780935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).