[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

C24H19F2NO4S — CID 2430245

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C24H19F2NO4S/c1-15-6-8-16(9-7-15)22(29)19-4-2-3-5-20(19)23(30)31-14-21(28)27-17-10-12-18(13-11-17)32-24(25)26/h2-13,24H,14H2,1H3,(H,27,28)
InChIKeyHZNFDKGSXFYOQI-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.34
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (PubChem CID 2430245) has the molecular formula C24H19F2NO4S and a molecular weight of 455.48 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
PubChem CID2430245
Molecular FormulaC24H19F2NO4S
Molecular Weight455.48 g/mol
Exact Mass455.10
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C24H19F2NO4S/c1-15-6-8-16(9-7-15)22(29)19-4-2-3-5-20(19)23(30)31-14-21(28)27-17-10-12-18(13-11-17)32-24(25)26/h2-13,24H,14H2,1H3,(H,27,28)
InChIKeyHZNFDKGSXFYOQI-UHFFFAOYSA-N
XLogP5.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2359389
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate
CID 2389587
2-(Phenylmethyl)benzoic acid [2-[4-(difluoromethylthio)anilino]-2-oxoethyl] ester
CID 2407431
[2-(Tert-butylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2412921
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
(1-Amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 5218194
Benzoic acid [2-oxo-2-[2-(phenylthio)anilino]ethyl] ester
CID 2079709
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3,4-dimethylbenzoate
CID 2080119
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-benzoylbenzoate
CID 16279920
[2-(4-Fluoroanilino)-2-oxoethyl] 4-phenylbenzoate
CID 1711229
4-(4-Methylphenyl)-1-oxo-N-(4-sulfamoylphenyl)-1H-isochromene-3-carboxamide
CID 4079017
[2-(2-Methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 1690232

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate (CID 2430245) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
The InChIKey is HZNFDKGSXFYOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO4S/c1-15-6-8-16(9-7-15)22(29)19-4-2-3-5-20(19)23(30)31-14-21(28)27-17-10-12-18(13-11-17)32-24(25)26/h2-13,24H,14H2,1H3,(H,27,28).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate has a molecular weight of 455.48 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 2430245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).