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

C19H18F2N2O3S — CID 2098158

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESO=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)NC1CC1
InChIInChI=1S/C19H18F2N2O3S/c20-19(21)27-14-9-7-12(8-10-14)22-16-4-2-1-3-15(16)18(25)26-11-17(24)23-13-5-6-13/h1-4,7-10,13,19,22H,5-6,11H2,(H,23,24)
InChIKeyGUOFRHAUOGBFPY-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.18
Rot. Bonds8

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

[2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (PubChem CID 2098158) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
PubChem CID2098158
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESO=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)NC1CC1
InChIInChI=1S/C19H18F2N2O3S/c20-19(21)27-14-9-7-12(8-10-14)22-16-4-2-1-3-15(16)18(25)26-11-17(24)23-13-5-6-13/h1-4,7-10,13,19,22H,5-6,11H2,(H,23,24)
InChIKeyGUOFRHAUOGBFPY-UHFFFAOYSA-N
XLogP4.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Methylamino)-2-oxoethyl] 2-anilinobenzoate
CID 2420011
2-(2-Phenylsulfanyl-acetylamino)-benzoic acid ethyl ester
CID 846473
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
Methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 2997530
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate
CID 2998312
2-[4-(Difluoromethylthio)anilino]benzoic acid [2-(dimethylamino)-2-oxoethyl] ester
CID 4693103
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-anilinobenzoate
CID 5186521
(1-Amino-1-oxopropan-2-yl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 5218194
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602649

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (CID 2098158) is [2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The InChIKey is GUOFRHAUOGBFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3S/c20-19(21)27-14-9-7-12(8-10-14)22-16-4-2-1-3-15(16)18(25)26-11-17(24)23-13-5-6-13/h1-4,7-10,13,19,22H,5-6,11H2,(H,23,24).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate has a molecular weight of 392.43 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 2098158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).