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

C13H16FNO3S — CID 60814929

IUPACN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C13H16FNO3S/c1-2-3-9-19(17,18)15-13-7-6-12(14)10-11(13)5-4-8-16/h6-7,10,15-16H,2-3,8-9H2,1H3
InChIKeyJDMDGJZITZSDBS-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.71
Rot. Bonds5

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

N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide (PubChem CID 60814929) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
PubChem CID60814929
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC NameN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C13H16FNO3S/c1-2-3-9-19(17,18)15-13-7-6-12(14)10-11(13)5-4-8-16/h6-7,10,15-16H,2-3,8-9H2,1H3
InChIKeyJDMDGJZITZSDBS-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.71
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]ethanesulfonamide
CID 54922451
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
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
CID 60814770
ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465625
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-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide
CID 65435687
N-(4-chloro-2-hydroxyphenyl)butane-1-sulfonamide
CID 81434097
N-(2-chloro-4-fluorophenyl)propane-1-sulfonamide
CID 60640751
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520912

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide?
The IUPAC name of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide (CID 60814929) is N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(F)cc1C#CCO.
What is the InChIKey of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide?
The InChIKey is JDMDGJZITZSDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-2-3-9-19(17,18)15-13-7-6-12(14)10-11(13)5-4-8-16/h6-7,10,15-16H,2-3,8-9H2,1H3.
What are the key properties of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide?
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide has a molecular weight of 285.34 g/mol, XLogP of 1.71, 5 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]butane-1-sulfonamide is sourced from PubChem (CID 60814929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).