[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate

C24H21F2NO6S — CID 2669887

IUPAC[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccccc1
InChIInChI=1S/C24H21F2NO6S/c1-2-32-20-11-7-6-10-19(20)27-22(28)21(16-8-4-3-5-9-16)33-23(29)17-12-14-18(15-13-17)34(30,31)24(25)26/h3-15,21,24H,2H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyMWUQOEPNLSMSSV-NRFANRHFSA-N
MW489.50 g/mol
LogP4.62
Rot. Bonds9

About [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate

[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2669887) has the molecular formula C24H21F2NO6S and a molecular weight of 489.50 g/mol. Its IUPAC name is [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2669887
Molecular FormulaC24H21F2NO6S
Molecular Weight489.50 g/mol
Exact Mass489.11
IUPAC Name[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccccc1
InChIInChI=1S/C24H21F2NO6S/c1-2-32-20-11-7-6-10-19(20)27-22(28)21(16-8-4-3-5-9-16)33-23(29)17-12-14-18(15-13-17)34(30,31)24(25)26/h3-15,21,24H,2H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyMWUQOEPNLSMSSV-NRFANRHFSA-N
XLogP4.62
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(ethylsulfamoyl)benzoate
CID 55476256
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7587707
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
4-(difluoromethylsulfonyl)-N-(2-ethoxyphenyl)benzamide
CID 2590897
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 2504162
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate
CID 3259841
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513203
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981819
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 30826254
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 18197155
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2556486

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate (CID 2669887) is [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate is CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is MWUQOEPNLSMSSV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21F2NO6S/c1-2-32-20-11-7-6-10-19(20)27-22(28)21(16-8-4-3-5-9-16)33-23(29)17-12-14-18(15-13-17)34(30,31)24(25)26/h3-15,21,24H,2H2,1H3,(H,27,28)/t21-/m0/s1.
What are the key properties of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate?
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 489.50 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2669887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).