N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide

C24H33N3O6SSi — CID 102047336

About N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide

N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 102047336) has the molecular formula C24H33N3O6SSi and a molecular weight of 519.70 g/mol. Its IUPAC name is N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide
• PubChem CID: 102047336
• Molecular Formula: C24H33N3O6SSi
• Molecular Weight: 519.70 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide
• SMILES: C#C[C@@](C)(Nc1ccc(O)cc1)[C@@H](CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H33N3O6SSi/c1-8-24(5,25-18-13-15-19(28)16-14-18)22(17-33-35(6,7)23(2,3)4)26-34(31,32)21-12-10-9-11-20(21)27(29)30/h1,9-16,22,25-26,28H,17H2,2-7H3/t22-,24-/m1/s1
• InChIKey: ZCOTTZLFRQHYGA-ISKFKSNPSA-N
• XLogP: 4.47
• TPSA: 130.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.70
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide (CID 102047336) is N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide is C#C[C@@](C)(Nc1ccc(O)cc1)[C@@H](CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide?

The InChIKey is ZCOTTZLFRQHYGA-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H33N3O6SSi/c1-8-24(5,25-18-13-15-19(28)16-14-18)22(17-33-35(6,7)23(2,3)4)26-34(31,32)21-12-10-9-11-20(21)27(29)30/h1,9-16,22,25-26,28H,17H2,2-7H3/t22-,24-/m1/s1.

What are the key properties of N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide?

N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 519.70 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 102047336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).