[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate

C25H22N2O5S — CID 2472627

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate (PubChem CID 2472627) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate
• PubChem CID: 2472627
• Molecular Formula: C25H22N2O5S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.12
• IUPAC Name: [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate
• SMILES: O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N[C@H]1CCCc2ccccc21
• InChI: InChI=1S/C25H22N2O5S/c28-24(26-21-12-6-8-17-7-4-5-11-20(17)21)16-32-25(29)18-13-14-23(22(15-18)27(30)31)33-19-9-2-1-3-10-19/h1-5,7,9-11,13-15,21H,6,8,12,16H2,(H,26,28)/t21-/m0/s1
• InChIKey: FKCBXFABLMBPJW-NRFANRHFSA-N
• XLogP: 5.10
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate?

The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate (CID 2472627) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate.

What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate?

The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate is O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N[C@H]1CCCc2ccccc21.

What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate?

The InChIKey is FKCBXFABLMBPJW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22N2O5S/c28-24(26-21-12-6-8-17-7-4-5-11-20(17)21)16-32-25(29)18-13-14-23(22(15-18)27(30)31)33-19-9-2-1-3-10-19/h1-5,7,9-11,13-15,21H,6,8,12,16H2,(H,26,28)/t21-/m0/s1.

What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate?

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate has a molecular weight of 462.53 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate is sourced from PubChem (CID 2472627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).