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

C16H14F2N2O3S — CID 2396598

IUPAC(2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESNC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H14F2N2O3S/c17-16(18)24-11-7-5-10(6-8-11)20-13-4-2-1-3-12(13)15(22)23-9-14(19)21/h1-8,16,20H,9H2,(H2,19,21)
InChIKeyGIOKBCYCNWJJTC-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.39
Rot. Bonds7

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

(2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate (PubChem CID 2396598) has the molecular formula C16H14F2N2O3S and a molecular weight of 352.36 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
PubChem CID2396598
Molecular FormulaC16H14F2N2O3S
Molecular Weight352.36 g/mol
Exact Mass352.07
IUPAC Name(2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESNC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H14F2N2O3S/c17-16(18)24-11-7-5-10(6-8-11)20-13-4-2-1-3-12(13)15(22)23-9-14(19)21/h1-8,16,20H,9H2,(H2,19,21)
InChIKeyGIOKBCYCNWJJTC-UHFFFAOYSA-N
XLogP3.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Colfenamate
CID 198806
Anthranilic acid, N-(p-((difluoromethyl)thio)phenyl)-
CID 2060602
[2-(Methylamino)-2-oxoethyl] 2-anilinobenzoate
CID 2420011
2-[[1-Oxo-2-(phenylthio)ethyl]amino]benzoic acid methyl ester
CID 2272355
Anthranilic acid, N-(p-(trifluoromethylthio)phenyl)-
CID 3040098
2-(2-Phenylsulfanyl-acetylamino)-benzoic acid ethyl ester
CID 846473
Methyl 2-({[(4-methylphenyl)sulfanyl]acetyl}amino)benzoate
CID 904035
Methyl 2-{[2-(methylthio)benzoyl]amino}benzoate
CID 967699
Methyl 2-{[({2-[(4-fluorophenyl)amino]-2-oxoethyl}thio)acetyl]amino}benzoate
CID 1178186
2-[4-(Difluoromethylthio)anilino]benzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester
CID 2098158
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341
2-Oxo-2-(phenylamino)ethyl 2-(phenylamino)benzoate
CID 2348438

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The IUPAC name of (2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate (CID 2396598) is (2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate is NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The InChIKey is GIOKBCYCNWJJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O3S/c17-16(18)24-11-7-5-10(6-8-11)20-13-4-2-1-3-12(13)15(22)23-9-14(19)21/h1-8,16,20H,9H2,(H2,19,21).
What are the key properties of (2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
(2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate has a molecular weight of 352.36 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 2396598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).