[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate

C23H17F2NO4S — CID 2389587

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C23H17F2NO4S/c24-23(25)31-17-12-10-16(11-13-17)26-20(27)14-30-22(29)19-9-5-4-8-18(19)21(28)15-6-2-1-3-7-15/h1-13,23H,14H2,(H,26,27)
InChIKeyGFHPNFJBLLDEKA-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.03
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 2389587) has the molecular formula C23H17F2NO4S and a molecular weight of 441.46 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate
PubChem CID2389587
Molecular FormulaC23H17F2NO4S
Molecular Weight441.46 g/mol
Exact Mass441.08
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C23H17F2NO4S/c24-23(25)31-17-12-10-16(11-13-17)26-20(27)14-30-22(29)19-9-5-4-8-18(19)21(28)15-6-2-1-3-7-15/h1-13,23H,14H2,(H,26,27)
InChIKeyGFHPNFJBLLDEKA-UHFFFAOYSA-N
XLogP5.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate 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-Methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2368139
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2359389
(2-Amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2396598
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-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2430245
[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

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate (CID 2389587) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate is O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is GFHPNFJBLLDEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO4S/c24-23(25)31-17-12-10-16(11-13-17)26-20(27)14-30-22(29)19-9-5-4-8-18(19)21(28)15-6-2-1-3-7-15/h1-13,23H,14H2,(H,26,27).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 441.46 g/mol, XLogP of 5.03, 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-benzoylbenzoate is sourced from PubChem (CID 2389587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).