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

C23H19F2NO3S — CID 2407431

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate
SMILESO=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C23H19F2NO3S/c24-23(25)30-19-12-10-18(11-13-19)26-21(27)15-29-22(28)20-9-5-4-8-17(20)14-16-6-2-1-3-7-16/h1-13,23H,14-15H2,(H,26,27)
InChIKeyZUAFFQHNJXBZDL-UHFFFAOYSA-N
MW427.47 g/mol
LogP5.39
Rot. Bonds8

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

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate (PubChem CID 2407431) has the molecular formula C23H19F2NO3S and a molecular weight of 427.47 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate
PubChem CID2407431
Molecular FormulaC23H19F2NO3S
Molecular Weight427.47 g/mol
Exact Mass427.11
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate
SMILESO=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C23H19F2NO3S/c24-23(25)30-19-12-10-18(11-13-19)26-21(27)15-29-22(28)20-9-5-4-8-17(20)14-16-6-2-1-3-7-16/h1-13,23H,14-15H2,(H,26,27)
InChIKeyZUAFFQHNJXBZDL-UHFFFAOYSA-N
XLogP5.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(Difluoromethylthio)anilino]benzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester
CID 2098158
(2-Anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2348253
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2359389
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzoylbenzoate
CID 2389587
(2-Amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2396598
[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-(Difluoromethylthio)anilino]benzoic acid [2-(dimethylamino)-2-oxoethyl] ester
CID 4693103
(1-Amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 5218194
Ethyl 2-[[2-(2-phenylsulfanylacetyl)oxyacetyl]amino]benzoate
CID 24688053
[2-(Naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 4847130
Benzoic acid [2-oxo-2-[2-(phenylthio)anilino]ethyl] ester
CID 2079709

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate (CID 2407431) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate is O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate?
The InChIKey is ZUAFFQHNJXBZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO3S/c24-23(25)30-19-12-10-18(11-13-19)26-21(27)15-29-22(28)20-9-5-4-8-17(20)14-16-6-2-1-3-7-16/h1-13,23H,14-15H2,(H,26,27).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate has a molecular weight of 427.47 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-benzylbenzoate is sourced from PubChem (CID 2407431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).