(4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate

C22H18FNO3S — CID 35611048

IUPAC(4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(F)cc1)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18FNO3S/c23-17-6-12-20(13-7-17)28-15-14-21(25)27-19-10-8-18(9-11-19)24-22(26)16-4-2-1-3-5-16/h1-13H,14-15H2,(H,24,26)
InChIKeyFXZLYTAZARVZIP-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.17
Rot. Bonds7

About (4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate

(4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 35611048) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is (4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID35611048
Molecular FormulaC22H18FNO3S
Molecular Weight395.46 g/mol
Exact Mass395.10
IUPAC Name(4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(F)cc1)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18FNO3S/c23-17-6-12-20(13-7-17)28-15-14-21(25)27-19-10-8-18(9-11-19)24-22(26)16-4-2-1-3-5-16/h1-13H,14-15H2,(H,24,26)
InChIKeyFXZLYTAZARVZIP-UHFFFAOYSA-N
XLogP5.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzamidophenyl) 3-(4-fluorophenyl)butanoate
CID 55923570
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]benzamide
CID 3731209
(4-benzamidophenyl) 3-(3-fluorophenyl)propanoate
CID 34465464
(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651113
N-(4-methoxyphenyl)-4-(3-phenylsulfanylpropanoylamino)benzamide
CID 9415706
(4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 55684802
N-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-4-fluorobenzamide
CID 22777349
4-fluoro-N-[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethoxy]phenyl]benzamide
CID 17386974
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944
4-benzoyl-N-(4-fluorophenyl)benzamide
CID 2315903
(4-benzamidophenyl) benzoate
CID 569583
[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium
CID 88754434

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of (4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate (CID 35611048) is (4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for (4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for (4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate is O=C(CCSc1ccc(F)cc1)Oc1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is FXZLYTAZARVZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO3S/c23-17-6-12-20(13-7-17)28-15-14-21(25)27-19-10-8-18(9-11-19)24-22(26)16-4-2-1-3-5-16/h1-13H,14-15H2,(H,24,26).
What are the key properties of (4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate?
(4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 395.46 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 35611048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).