(2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate

C20H20F2N2O4S — CID 16540557

IUPAC(2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C20H20F2N2O4S/c21-20(22)29-15-7-5-14(6-8-15)23-17-4-2-1-3-16(17)19(26)28-13-18(25)24-9-11-27-12-10-24/h1-8,20,23H,9-13H2
InChIKeyTZAYTQMJINFWML-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.76
Rot. Bonds7

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

(2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate (PubChem CID 16540557) has the molecular formula C20H20F2N2O4S and a molecular weight of 422.45 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
PubChem CID16540557
Molecular FormulaC20H20F2N2O4S
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C20H20F2N2O4S/c21-20(22)29-15-7-5-14(6-8-15)23-17-4-2-1-3-16(17)19(26)28-13-18(25)24-9-11-27-12-10-24/h1-8,20,23H,9-13H2
InChIKeyTZAYTQMJINFWML-UHFFFAOYSA-N
XLogP3.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate (CID 16540557) is (2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate is O=C(OCC(=O)N1CCOCC1)c1ccccc1Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The InChIKey is TZAYTQMJINFWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4S/c21-20(22)29-15-7-5-14(6-8-15)23-17-4-2-1-3-16(17)19(26)28-13-18(25)24-9-11-27-12-10-24/h1-8,20,23H,9-13H2.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
(2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate has a molecular weight of 422.45 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 16540557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).