[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate

C24H21FN2O5S — CID 42104493

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C24H21FN2O5S/c1-31-19-9-5-8-18(13-19)27-23(29)15-33-21-11-3-2-10-20(21)24(30)32-14-22(28)26-17-7-4-6-16(25)12-17/h2-13H,14-15H2,1H3,(H,26,28)(H,27,29)
InChIKeyIQHHNZCCWYYDRM-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.36
Rot. Bonds9

About [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate

[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42104493) has the molecular formula C24H21FN2O5S and a molecular weight of 468.51 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42104493
Molecular FormulaC24H21FN2O5S
Molecular Weight468.51 g/mol
Exact Mass468.12
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C24H21FN2O5S/c1-31-19-9-5-8-18(13-19)27-23(29)15-33-21-11-3-2-10-20(21)24(30)32-14-22(28)26-17-7-4-6-16(25)12-17/h2-13H,14-15H2,1H3,(H,26,28)(H,27,29)
InChIKeyIQHHNZCCWYYDRM-UHFFFAOYSA-N
XLogP4.36
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602
[2-(3-methoxyanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2427280
(1-amino-1-oxopropan-2-yl) 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898886
N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 29175162
2-(2-amino-5-methoxyphenyl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 79517250
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114273
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114351
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate
CID 87048115
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42970808
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114247

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate (CID 42104493) is [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate is COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is IQHHNZCCWYYDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O5S/c1-31-19-9-5-8-18(13-19)27-23(29)15-33-21-11-3-2-10-20(21)24(30)32-14-22(28)26-17-7-4-6-16(25)12-17/h2-13H,14-15H2,1H3,(H,26,28)(H,27,29).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 468.51 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42104493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).