N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide

C42H43NO4SSi — CID 139840624

About N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide

N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide (PubChem CID 139840624) has the molecular formula C42H43NO4SSi and a molecular weight of 685.96 g/mol. Its IUPAC name is N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide
• PubChem CID: 139840624
• Molecular Formula: C42H43NO4SSi
• Molecular Weight: 685.96 g/mol
• Exact Mass: 685.27
• IUPAC Name: N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide
• SMILES: CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(NS(=O)(=O)c1cccc2ccccc12)C(O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H43NO4SSi/c1-32(47-49(41(2,3)4,36-26-13-7-14-27-36)37-28-15-8-16-29-37)40(42(44,34-22-9-5-10-23-34)35-24-11-6-12-25-35)43-48(45,46)39-31-19-21-33-20-17-18-30-38(33)39/h5-32,40,43-44H,1-4H3
• InChIKey: KNWXXOWQKNPVKS-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.96
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide?

The IUPAC name of N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide (CID 139840624) is N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide.

What is the SMILES notation for N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide?

The canonical SMILES for N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide is CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(NS(=O)(=O)c1cccc2ccccc12)C(O)(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide?

The InChIKey is KNWXXOWQKNPVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43NO4SSi/c1-32(47-49(41(2,3)4,36-26-13-7-14-27-36)37-28-15-8-16-29-37)40(42(44,34-22-9-5-10-23-34)35-24-11-6-12-25-35)43-48(45,46)39-31-19-21-33-20-17-18-30-38(33)39/h5-32,40,43-44H,1-4H3.

What are the key properties of N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide?

N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide has a molecular weight of 685.96 g/mol, XLogP of 7.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide is sourced from PubChem (CID 139840624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).