[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C18H17F2NO6S — CID 7680166

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C18H17F2NO6S/c1-2-26-14-7-5-13(6-8-14)21-16(22)11-27-17(23)12-3-9-15(10-4-12)28(24,25)18(19)20/h3-10,18H,2,11H2,1H3,(H,21,22)
InChIKeyBYRIXPIXWOJQNN-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.88
Rot. Bonds8

About [2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 7680166) has the molecular formula C18H17F2NO6S and a molecular weight of 413.40 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID7680166
Molecular FormulaC18H17F2NO6S
Molecular Weight413.40 g/mol
Exact Mass413.07
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C18H17F2NO6S/c1-2-26-14-7-5-13(6-8-14)21-16(22)11-27-17(23)12-3-9-15(10-4-12)28(24,25)18(19)20/h3-10,18H,2,11H2,1H3,(H,21,22)
InChIKeyBYRIXPIXWOJQNN-UHFFFAOYSA-N
XLogP2.88
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-ethoxybenzoate
CID 2563718
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580671
[2-(4-acetylanilino)-2-oxoethyl] 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2118244
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2369538
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133676
[2-(4-chloroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 7574746
[2-(4-ethoxyanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211928
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712285
ethyl 4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]benzoate
CID 38924617
2-(4-chlorophenoxy)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 8503445
[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 4-bromobenzoate
CID 55318570

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 7680166) is [2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is CCOc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is BYRIXPIXWOJQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO6S/c1-2-26-14-7-5-13(6-8-14)21-16(22)11-27-17(23)12-3-9-15(10-4-12)28(24,25)18(19)20/h3-10,18H,2,11H2,1H3,(H,21,22).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 413.40 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 7680166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).