(4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate

C23H18FNO4S — CID 35598335

IUPAC(4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate
SMILESCC(=O)c1ccc(SCC(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C23H18FNO4S/c1-15(26)17-7-12-21(20(24)13-17)30-14-22(27)29-19-10-8-18(9-11-19)25-23(28)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,25,28)
InChIKeySECTZWXBOUNAAX-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.98
Rot. Bonds7

About (4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate

(4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate (PubChem CID 35598335) has the molecular formula C23H18FNO4S and a molecular weight of 423.47 g/mol. Its IUPAC name is (4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name(4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate
PubChem CID35598335
Molecular FormulaC23H18FNO4S
Molecular Weight423.47 g/mol
Exact Mass423.09
IUPAC Name(4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate
SMILESCC(=O)c1ccc(SCC(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C23H18FNO4S/c1-15(26)17-7-12-21(20(24)13-17)30-14-22(27)29-19-10-8-18(9-11-19)25-23(28)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,25,28)
InChIKeySECTZWXBOUNAAX-UHFFFAOYSA-N
XLogP4.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-(4-pyridin-4-yloxyphenyl)acetamide
CID 49363809
N-[4-[2-(2-fluorophenyl)sulfanylacetyl]phenyl]benzamide
CID 7489443
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 31504385
(4-benzamidophenyl) acetate
CID 34734144
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-(2-phenoxyethyl)acetamide
CID 51146548
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-benzylacetamide
CID 35432170
(4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 35611048
(4-benzamidophenyl) 3-(3-fluorophenyl)propanoate
CID 34465464
(4-benzamidophenyl) benzoate
CID 569583
1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966218
[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium
CID 88754434

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate?
The IUPAC name of (4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate (CID 35598335) is (4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for (4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate?
The canonical SMILES for (4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate is CC(=O)c1ccc(SCC(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)c(F)c1.
What is the InChIKey of (4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate?
The InChIKey is SECTZWXBOUNAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO4S/c1-15(26)17-7-12-21(20(24)13-17)30-14-22(27)29-19-10-8-18(9-11-19)25-23(28)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,25,28).
What are the key properties of (4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate?
(4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate has a molecular weight of 423.47 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 2-(4-acetyl-2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 35598335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).