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

C11H12FNO3S — CID 54922451

IUPACN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C11H12FNO3S/c1-2-17(15,16)13-11-6-5-10(12)8-9(11)4-3-7-14/h5-6,8,13-14H,2,7H2,1H3
InChIKeyBZBZUJUWSCYNLB-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.93
Rot. Bonds3

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

N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide (PubChem CID 54922451) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
PubChem CID54922451
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC NameN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C11H12FNO3S/c1-2-17(15,16)13-11-6-5-10(12)8-9(11)4-3-7-14/h5-6,8,13-14H,2,7H2,1H3
InChIKeyBZBZUJUWSCYNLB-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.93
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

N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
CID 60814929
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 63856972
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232817
1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene
CID 54922497
ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465625
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520912
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 60804187
1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
CID 54922681
N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]propane-2-sulfonamide
CID 60864580
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide
CID 81281301
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-thiophen-3-ylacetamide
CID 60803490
N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]cyclopentanesulfonamide
CID 105361499

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide (CID 54922451) is N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(F)cc1C#CCO.
What is the InChIKey of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide?
The InChIKey is BZBZUJUWSCYNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S/c1-2-17(15,16)13-11-6-5-10(12)8-9(11)4-3-7-14/h5-6,8,13-14H,2,7H2,1H3.
What are the key properties of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide?
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide has a molecular weight of 257.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 54922451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).