[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C18H17F2NO6S — CID 7849265

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H17F2NO6S/c1-11-7-8-12(28(2,24)25)9-13(11)17(23)26-10-16(22)21-14-5-3-4-6-15(14)27-18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22)
InChIKeySZGIEDAGYBXGFQ-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.80
Rot. Bonds7

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849265) has the molecular formula C18H17F2NO6S and a molecular weight of 413.40 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849265
Molecular FormulaC18H17F2NO6S
Molecular Weight413.40 g/mol
Exact Mass413.07
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H17F2NO6S/c1-11-7-8-12(28(2,24)25)9-13(11)17(23)26-10-16(22)21-14-5-3-4-6-15(14)27-18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22)
InChIKeySZGIEDAGYBXGFQ-UHFFFAOYSA-N
XLogP2.80
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate 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-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849901
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771224
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-methyl-5-sulfamoylbenzoate
CID 31653771
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2119005
[2-(2-ethoxyanilino)-2-oxoethyl] 5-(ethylsulfamoyl)-2-methylbenzoate
CID 31866861
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849835
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate
CID 2397956
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660874
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 40706586
[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503213
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758358

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 7849265) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is SZGIEDAGYBXGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO6S/c1-11-7-8-12(28(2,24)25)9-13(11)17(23)26-10-16(22)21-14-5-3-4-6-15(14)27-18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 413.40 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).