N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide

C27H34N2O5SSi — CID 11562744

About N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide

N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 11562744) has the molecular formula C27H34N2O5SSi and a molecular weight of 526.73 g/mol. Its IUPAC name is N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide
• PubChem CID: 11562744
• Molecular Formula: C27H34N2O5SSi
• Molecular Weight: 526.73 g/mol
• Exact Mass: 526.20
• IUPAC Name: N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide
• SMILES: C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H34N2O5SSi/c1-7-25(34-36(5,6)27(2,3)4)23(19-20-16-17-21-12-8-9-13-22(21)18-20)28-35(32,33)26-15-11-10-14-24(26)29(30)31/h7-18,23,25,28H,1,19H2,2-6H3/t23-,25-/m0/s1
• InChIKey: WUKZBXGPJKLOKO-ZCYQVOJMSA-N
• XLogP: 6.21
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.73
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide (CID 11562744) is N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide?

The InChIKey is WUKZBXGPJKLOKO-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H34N2O5SSi/c1-7-25(34-36(5,6)27(2,3)4)23(19-20-16-17-21-12-8-9-13-22(21)18-20)28-35(32,33)26-15-11-10-14-24(26)29(30)31/h7-18,23,25,28H,1,19H2,2-6H3/t23-,25-/m0/s1.

What are the key properties of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide?

N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 526.73 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 11562744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).