2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate

C20H21F2NO5S — CID 21200627

IUPAC2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(F)c(F)c2)CN(Cc2ccccc2)C(=O)CO1
InChIInChI=1S/C20H21F2NO5S/c1-29(25,26)28-10-9-20(16-7-8-17(21)18(22)11-16)14-23(19(24)13-27-20)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-14H2,1H3
InChIKeyVJKLCGSEGHHMKX-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.59
Rot. Bonds7

About 2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate

2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate (PubChem CID 21200627) has the molecular formula C20H21F2NO5S and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate
PubChem CID21200627
Molecular FormulaC20H21F2NO5S
Molecular Weight425.45 g/mol
Exact Mass425.11
IUPAC Name2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(F)c(F)c2)CN(Cc2ccccc2)C(=O)CO1
InChIInChI=1S/C20H21F2NO5S/c1-29(25,26)28-10-9-20(16-7-8-17(21)18(22)11-16)14-23(19(24)13-27-20)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-14H2,1H3
InChIKeyVJKLCGSEGHHMKX-UHFFFAOYSA-N
XLogP2.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate?
The IUPAC name of 2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate (CID 21200627) is 2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(c2ccc(F)c(F)c2)CN(Cc2ccccc2)C(=O)CO1.
What is the InChIKey of 2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate?
The InChIKey is VJKLCGSEGHHMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO5S/c1-29(25,26)28-10-9-20(16-7-8-17(21)18(22)11-16)14-23(19(24)13-27-20)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-14H2,1H3.
What are the key properties of 2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate?
2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate has a molecular weight of 425.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-2-(3,4-difluorophenyl)-5-oxomorpholin-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 21200627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).