[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C20H20F2N2O6S — CID 2346486

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccc(F)cc1
InChIInChI=1S/C20H20F2N2O6S/c21-16-4-1-14(2-5-16)12-23-19(25)13-30-20(26)15-3-6-17(22)18(11-15)31(27,28)24-7-9-29-10-8-24/h1-6,11H,7-10,12-13H2,(H,23,25)
InChIKeyOMQDESQMZANCSW-UHFFFAOYSA-N
MW454.45 g/mol
LogP1.46
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2346486) has the molecular formula C20H20F2N2O6S and a molecular weight of 454.45 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2346486
Molecular FormulaC20H20F2N2O6S
Molecular Weight454.45 g/mol
Exact Mass454.10
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccc(F)cc1
InChIInChI=1S/C20H20F2N2O6S/c21-16-4-1-14(2-5-16)12-23-19(25)13-30-20(26)15-3-6-17(22)18(11-15)31(27,28)24-7-9-29-10-8-24/h1-6,11H,7-10,12-13H2,(H,23,25)
InChIKeyOMQDESQMZANCSW-UHFFFAOYSA-N
XLogP1.46
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2346486) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is OMQDESQMZANCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O6S/c21-16-4-1-14(2-5-16)12-23-19(25)13-30-20(26)15-3-6-17(22)18(11-15)31(27,28)24-7-9-29-10-8-24/h1-6,11H,7-10,12-13H2,(H,23,25).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 454.45 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2346486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).