4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide

C14H16FNO2S — CID 63960542

IUPAC4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide
SMILESCSCCCNC(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C14H16FNO2S/c1-19-9-3-7-16-14(18)13-6-5-12(15)10-11(13)4-2-8-17/h5-6,10,17H,3,7-9H2,1H3,(H,16,18)
InChIKeyBTTASUCKBDXJLW-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.65
Rot. Bonds5

About 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide (PubChem CID 63960542) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide
PubChem CID63960542
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide
SMILESCSCCCNC(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C14H16FNO2S/c1-19-9-3-7-16-14(18)13-6-5-12(15)10-11(13)4-2-8-17/h5-6,10,17H,3,7-9H2,1H3,(H,16,18)
InChIKeyBTTASUCKBDXJLW-UHFFFAOYSA-N
XLogP1.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382
N-(3-ethoxypropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816580
N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60821465
N-butyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 54922080
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentylbenzamide
CID 60817066
N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62978558
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816119
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylbutan-2-yl)benzamide
CID 54921677
4-fluoro-2-hydroxy-N-(4-methylsulfanylbutyl)benzamide
CID 113304588
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231720
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 60816255
4-fluoro-2-methyl-N-(5-methylsulfanylpentyl)benzamide
CID 104920099

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide?
The IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide (CID 63960542) is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide is CSCCCNC(=O)c1ccc(F)cc1C#CCO.
What is the InChIKey of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide?
The InChIKey is BTTASUCKBDXJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-19-9-3-7-16-14(18)13-6-5-12(15)10-11(13)4-2-8-17/h5-6,10,17H,3,7-9H2,1H3,(H,16,18).
What are the key properties of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide?
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide has a molecular weight of 281.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 63960542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).