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

C18H18F2N2O3S — CID 4693103

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESCN(C)C(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H18F2N2O3S/c1-22(2)16(23)11-25-17(24)14-5-3-4-6-15(14)21-12-7-9-13(10-8-12)26-18(19)20/h3-10,18,21H,11H2,1-2H3
InChIKeyJLZDKNJXWPLGFL-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.99
Rot. Bonds7

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

[2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (PubChem CID 4693103) has the molecular formula C18H18F2N2O3S and a molecular weight of 380.42 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
PubChem CID4693103
Molecular FormulaC18H18F2N2O3S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESCN(C)C(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H18F2N2O3S/c1-22(2)16(23)11-25-17(24)14-5-3-4-6-15(14)21-12-7-9-13(10-8-12)26-18(19)20/h3-10,18,21H,11H2,1-2H3
InChIKeyJLZDKNJXWPLGFL-UHFFFAOYSA-N
XLogP3.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Colfenamate
CID 198806
[2-(Methylamino)-2-oxoethyl] 2-anilinobenzoate
CID 2420011
2-[[1-Oxo-2-(phenylthio)ethyl]amino]benzoic acid methyl ester
CID 2272355
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
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-(Benzylamino)-2-oxoethyl 2-(phenylamino)benzoate
CID 2389541
(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

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (CID 4693103) is [2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is CN(C)C(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The InChIKey is JLZDKNJXWPLGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3S/c1-22(2)16(23)11-25-17(24)14-5-3-4-6-15(14)21-12-7-9-13(10-8-12)26-18(19)20/h3-10,18,21H,11H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
[2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate has a molecular weight of 380.42 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 4693103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).