2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide

C21H20FNO2S — CID 90576981

IUPAC2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C21H20FNO2S/c1-2-7-17-8-3-4-9-20(17)25-15-6-5-14-23-21(24)16-26-19-12-10-18(22)11-13-19/h2-4,8-13H,1,7,14-16H2,(H,23,24)
InChIKeyZZPNHEKEPUPSOY-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.84
Rot. Bonds8

About 2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide

2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide (PubChem CID 90576981) has the molecular formula C21H20FNO2S and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide
PubChem CID90576981
Molecular FormulaC21H20FNO2S
Molecular Weight369.46 g/mol
Exact Mass369.12
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C21H20FNO2S/c1-2-7-17-8-3-4-9-20(17)25-15-6-5-14-23-21(24)16-26-19-12-10-18(22)11-13-19/h2-4,8-13H,1,7,14-16H2,(H,23,24)
InChIKeyZZPNHEKEPUPSOY-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide
CID 121131582
1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea
CID 90577073
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964
3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576879
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]cyclopentanecarboxamide
CID 90576829
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide
CID 90576899
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758
2-(4-fluorophenyl)sulfanyl-N-[3-(2-methoxyphenyl)prop-2-ynyl]acetamide
CID 90549331
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide
CID 90576807

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide (CID 90576981) is 2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide is C=CCc1ccccc1OCC#CCNC(=O)CSc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide?
The InChIKey is ZZPNHEKEPUPSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2S/c1-2-7-17-8-3-4-9-20(17)25-15-6-5-14-23-21(24)16-26-19-12-10-18(22)11-13-19/h2-4,8-13H,1,7,14-16H2,(H,23,24).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide?
2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide has a molecular weight of 369.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide is sourced from PubChem (CID 90576981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).