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

C19H17ClFNO6S — CID 3690100

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClFNO6S/c20-15-4-1-13(2-5-15)17(23)12-28-19(24)14-3-6-16(21)18(11-14)29(25,26)22-7-9-27-10-8-22/h1-6,11H,7-10,12H2
InChIKeyMJLGLMAGJDHEEE-UHFFFAOYSA-N
MW441.86 g/mol
LogP2.54
Rot. Bonds6

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

[2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3690100) has the molecular formula C19H17ClFNO6S and a molecular weight of 441.86 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID3690100
Molecular FormulaC19H17ClFNO6S
Molecular Weight441.86 g/mol
Exact Mass441.04
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClFNO6S/c20-15-4-1-13(2-5-15)17(23)12-28-19(24)14-3-6-16(21)18(11-14)29(25,26)22-7-9-27-10-8-22/h1-6,11H,7-10,12H2
InChIKeyMJLGLMAGJDHEEE-UHFFFAOYSA-N
XLogP2.54
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.86
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 3690100) is [2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is MJLGLMAGJDHEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO6S/c20-15-4-1-13(2-5-15)17(23)12-28-19(24)14-3-6-16(21)18(11-14)29(25,26)22-7-9-27-10-8-22/h1-6,11H,7-10,12H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 441.86 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3690100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).