4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide

C21H24FNO2S — CID 46235557

IUPAC4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide
SMILESC=CCOc1ccccc1CN(C)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C21H24FNO2S/c1-3-14-25-20-8-5-4-7-17(20)16-23(2)21(24)9-6-15-26-19-12-10-18(22)11-13-19/h3-5,7-8,10-13H,1,6,9,14-16H2,2H3
InChIKeyAZFKZFJHMKTDLY-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.92
Rot. Bonds10

About 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide

4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide (PubChem CID 46235557) has the molecular formula C21H24FNO2S and a molecular weight of 373.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide
PubChem CID46235557
Molecular FormulaC21H24FNO2S
Molecular Weight373.49 g/mol
Exact Mass373.15
IUPAC Name4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide
SMILESC=CCOc1ccccc1CN(C)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C21H24FNO2S/c1-3-14-25-20-8-5-4-7-17(20)16-23(2)21(24)9-6-15-26-19-12-10-18(22)11-13-19/h3-5,7-8,10-13H,1,6,9,14-16H2,2H3
InChIKeyAZFKZFJHMKTDLY-UHFFFAOYSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-(2-(4-(methylthio)phenoxy)phenyl)methanamine
CID 9900179
2-(4-Fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 4788849
N-(2-methoxybenzyl)-2-(phenylthio)acetamide
CID 881386
N-ethyl-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67511310
N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide
CID 4788720
N-(2-methoxybenzyl)-2-[(4-methylphenyl)sulfanyl]propanamide
CID 2948658
1-(5-fluoro-2-(4-(methylsulfinyl)phenoxy)phenyl)-N,N-dimethylmethanamine
CID 44579403
1-(5-fluoro-2-(4-(methylsulfonyl)phenoxy)phenyl)-N,N-dimethylmethanamine
CID 44579404
(5-fluoro-2-(4-(methylthio)phenoxy)phenyl)-N,N-dimethylmethanamine
CID 44593522
N-(2-methoxybenzyl)-2-(phenylsulfonyl)acetamide
CID 2990752
N-(2-methoxybenzyl)-2-[(4-methylphenyl)sulfanyl]acetamide
CID 847678
3-benzyl-2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-1,3-thiazolidin-4-one
CID 168275550

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide (CID 46235557) is 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide is C=CCOc1ccccc1CN(C)C(=O)CCCSc1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide?
The InChIKey is AZFKZFJHMKTDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2S/c1-3-14-25-20-8-5-4-7-17(20)16-23(2)21(24)9-6-15-26-19-12-10-18(22)11-13-19/h3-5,7-8,10-13H,1,6,9,14-16H2,2H3.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide?
4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide has a molecular weight of 373.49 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-prop-2-enoxyphenyl)methyl]butanamide is sourced from PubChem (CID 46235557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).