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

C18H16F2N2O6S — CID 55310490

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C18H16F2N2O6S/c1-11(23)21-13-4-6-14(7-5-13)22-16(24)10-28-17(25)12-2-8-15(9-3-12)29(26,27)18(19)20/h2-9,18H,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyNZZHTTBFOQOBPX-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.44
Rot. Bonds7

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

[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 55310490) has the molecular formula C18H16F2N2O6S and a molecular weight of 426.40 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID55310490
Molecular FormulaC18H16F2N2O6S
Molecular Weight426.40 g/mol
Exact Mass426.07
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C18H16F2N2O6S/c1-11(23)21-13-4-6-14(7-5-13)22-16(24)10-28-17(25)12-2-8-15(9-3-12)29(26,27)18(19)20/h2-9,18H,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyNZZHTTBFOQOBPX-UHFFFAOYSA-N
XLogP2.44
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680166
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499508
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499608
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513329
4-acetamido-N-[4-(difluoromethylsulfonyl)phenyl]benzamide
CID 26898710
[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499618
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513327
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499352
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41188286

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 55310490) is [2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is NZZHTTBFOQOBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O6S/c1-11(23)21-13-4-6-14(7-5-13)22-16(24)10-28-17(25)12-2-8-15(9-3-12)29(26,27)18(19)20/h2-9,18H,10H2,1H3,(H,21,23)(H,22,24).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 426.40 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 55310490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).