[2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate

C17H19NO4S — CID 134872205

IUPAC[2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate
SMILESCC(NC(=O)C(OS(C)(=O)=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NO4S/c1-13(14-9-5-3-6-10-14)18-17(19)16(22-23(2,20)21)15-11-7-4-8-12-15/h3-13,16H,1-2H3,(H,18,19)
InChIKeyIGVWOKRSEPLSSP-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.58
Rot. Bonds6

About [2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate

[2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate (PubChem CID 134872205) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is [2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate
PubChem CID134872205
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name[2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate
SMILESCC(NC(=O)C(OS(C)(=O)=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NO4S/c1-13(14-9-5-3-6-10-14)18-17(19)16(22-23(2,20)21)15-11-7-4-8-12-15/h3-13,16H,1-2H3,(H,18,19)
InChIKeyIGVWOKRSEPLSSP-UHFFFAOYSA-N
XLogP2.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate?
The IUPAC name of [2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate (CID 134872205) is [2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate.
What is the SMILES notation for [2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate?
The canonical SMILES for [2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate is CC(NC(=O)C(OS(C)(=O)=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate?
The InChIKey is IGVWOKRSEPLSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-13(14-9-5-3-6-10-14)18-17(19)16(22-23(2,20)21)15-11-7-4-8-12-15/h3-13,16H,1-2H3,(H,18,19).
What are the key properties of [2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate?
[2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate has a molecular weight of 333.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl] methanesulfonate is sourced from PubChem (CID 134872205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).