[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate

C₁₉H₂₂N₂O₅S — CID 18091178

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate (PubChem CID 18091178) has the molecular formula C₁₉H₂₂N₂O₅S and a molecular weight of 390.46 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate.

Molecular Properties

• Compound Name: [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate
• PubChem CID: 18091178
• Molecular Formula: C₁₉H₂₂N₂O₅S
• Molecular Weight: 390.46 g/mol
• Exact Mass: 390.12
• IUPAC Name: [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate
• SMILES: CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H22N2O5S/c1-14(18(22)20-12-11-15-7-4-3-5-8-15)26-19(23)16-9-6-10-17(13-16)21-27(2,24)25/h3-10,13-14,21H,11-12H2,1-2H3,(H,20,22)
• InChIKey: QWIYLJOBKUQNHB-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.46
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate?

The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate (CID 18091178) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate.

What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate?

The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate is CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)NCCc1ccccc1.

What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate?

The InChIKey is QWIYLJOBKUQNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14(18(22)20-12-11-15-7-4-3-5-8-15)26-19(23)16-9-6-10-17(13-16)21-27(2,24)25/h3-10,13-14,21H,11-12H2,1-2H3,(H,20,22).

What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate?

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate has a molecular weight of 390.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 18091178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18091178 — identifiers, structure, computed properties (public domain)

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