N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C37H55NO4SSi — CID 139840623

About N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 139840623) has the molecular formula C37H55NO4SSi and a molecular weight of 638.00 g/mol. Its IUPAC name is N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
• PubChem CID: 139840623
• Molecular Formula: C37H55NO4SSi
• Molecular Weight: 638.00 g/mol
• Exact Mass: 637.36
• IUPAC Name: N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(C(C)O[Si](C)(C)C(C)(C)C)C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1
• InChI: InChI=1S/C37H55NO4SSi/c1-25(2)29-23-32(26(3)4)34(33(24-29)27(5)6)43(40,41)38-35(28(7)42-44(11,12)36(8,9)10)37(39,30-19-15-13-16-20-30)31-21-17-14-18-22-31/h13-28,35,38-39H,1-12H3
• InChIKey: ZZAWKQQXGJRNSA-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.00
LogP ≤ 5	9.05
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(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?

The IUPAC name of N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 139840623) is N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

What is the SMILES notation for N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?

The canonical SMILES for N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(C(C)O[Si](C)(C)C(C)(C)C)C(O)(c2ccccc2)c2ccccc2)c(C(C)C)c1.

What is the InChIKey of N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?

The InChIKey is ZZAWKQQXGJRNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55NO4SSi/c1-25(2)29-23-32(26(3)4)34(33(24-29)27(5)6)43(40,41)38-35(28(7)42-44(11,12)36(8,9)10)37(39,30-19-15-13-16-20-30)31-21-17-14-18-22-31/h13-28,35,38-39H,1-12H3.

What are the key properties of N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?

N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 638.00 g/mol, XLogP of 9.05, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 139840623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).