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

C13H14FNO4S — CID 104520912

IUPACN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1ccc(F)cc1C#CCO)S(C)(=O)=O
InChIInChI=1S/C13H14FNO4S/c1-9(20(2,18)19)13(17)15-12-6-5-11(14)8-10(12)4-3-7-16/h5-6,8-9,16H,7H2,1-2H3,(H,15,17)
InChIKeyLEBASTMPGUFJLF-UHFFFAOYSA-N
MW299.32 g/mol
LogP0.54
Rot. Bonds3

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

N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide (PubChem CID 104520912) has the molecular formula C13H14FNO4S and a molecular weight of 299.32 g/mol. Its IUPAC name is N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
PubChem CID104520912
Molecular FormulaC13H14FNO4S
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC NameN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1ccc(F)cc1C#CCO)S(C)(=O)=O
InChIInChI=1S/C13H14FNO4S/c1-9(20(2,18)19)13(17)15-12-6-5-11(14)8-10(12)4-3-7-16/h5-6,8-9,16H,7H2,1-2H3,(H,15,17)
InChIKeyLEBASTMPGUFJLF-UHFFFAOYSA-N
XLogP0.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.54
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-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 54922634
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-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
CID 54922451
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 63856972
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520944
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide
CID 60803475
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
2-tert-butylsulfanyl-N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 60804365
5-fluoro-N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]pyridine-2-carboxamide
CID 104639388
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-5-methylfuran-3-carboxamide
CID 114822142

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide (CID 104520912) is N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide is CC(C(=O)Nc1ccc(F)cc1C#CCO)S(C)(=O)=O.
What is the InChIKey of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide?
The InChIKey is LEBASTMPGUFJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4S/c1-9(20(2,18)19)13(17)15-12-6-5-11(14)8-10(12)4-3-7-16/h5-6,8-9,16H,7H2,1-2H3,(H,15,17).
What are the key properties of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide?
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide has a molecular weight of 299.32 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 104520912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).