4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide

C19H21FN2O3S — CID 39083999

IUPAC4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(CSCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H21FN2O3S/c1-25-11-10-21-19(24)15-4-2-14(3-5-15)12-26-13-18(23)22-17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyVWTFTRIJMXNAOO-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.07
Rot. Bonds9

About 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide

4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 39083999) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
PubChem CID39083999
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(CSCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H21FN2O3S/c1-25-11-10-21-19(24)15-4-2-14(3-5-15)12-26-13-18(23)22-17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyVWTFTRIJMXNAOO-UHFFFAOYSA-N
XLogP3.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide (CID 39083999) is 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(CSCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is VWTFTRIJMXNAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-25-11-10-21-19(24)15-4-2-14(3-5-15)12-26-13-18(23)22-17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide?
4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 376.45 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 39083999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).