[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

C24H22F2N2O5S — CID 2343090

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C24H22F2N2O5S/c1-31-16-9-12-21(32-2)20(13-16)28-22(29)14-33-23(30)18-5-3-4-6-19(18)27-15-7-10-17(11-8-15)34-24(25)26/h3-13,24,27H,14H2,1-2H3,(H,28,29)
InChIKeyQBPUZBVOIOGRFS-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.56
Rot. Bonds10

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (PubChem CID 2343090) has the molecular formula C24H22F2N2O5S and a molecular weight of 488.51 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
PubChem CID2343090
Molecular FormulaC24H22F2N2O5S
Molecular Weight488.51 g/mol
Exact Mass488.12
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C24H22F2N2O5S/c1-31-16-9-12-21(32-2)20(13-16)28-22(29)14-33-23(30)18-5-3-4-6-19(18)27-15-7-10-17(11-8-15)34-24(25)26/h3-13,24,27H,14H2,1-2H3,(H,28,29)
InChIKeyQBPUZBVOIOGRFS-UHFFFAOYSA-N
XLogP5.56
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2379257
[2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2099371
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 55318748
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
CID 8983616
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715818
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518454
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 3677014
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888845
methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 42964430
(2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 16540557
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,2-diphenylacetate
CID 4145246

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (CID 2343090) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The InChIKey is QBPUZBVOIOGRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O5S/c1-31-16-9-12-21(32-2)20(13-16)28-22(29)14-33-23(30)18-5-3-4-6-19(18)27-15-7-10-17(11-8-15)34-24(25)26/h3-13,24,27H,14H2,1-2H3,(H,28,29).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate has a molecular weight of 488.51 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 2343090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).